Browse
Submit Data
Databases
API
Help

Dataset Information

17 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-(2-Thioxo-1,3-dithiol-4-ylsulfan-yl)-propane-nitrile.

ABSTRACT: The title compound, C(6)H(5)NS(4), consists of a planar 2-thioxo-1,3-dithiol-4-ylsulfanyl unit [maximum deviation from the ring plane = 0.0325?(2)?Å], with a cyano-ethyl-sulfanyl substituent in the 4-position. In the crystal structure, weak inter-molecular C-H?S hydrogen bonds together with S?N inter-actions [3.260?(5)?Å] form two-dimensional layers in the bc plane.

SUBMITTER: Zhao BT

PROVIDER: S-EPMC2959697 | biostudies-literature | 2008 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3-(2-Thioxo-1,3-dithiol-4-ylsulfan-yl)-propane-nitrile.

Zhao Bang-Tun BT Ding Jing-Jing JJ Qu Gui-Rong GR

Acta crystallographica. Section E, Structure reports online 20081004 Pt 11

The title compound, C(6)H(5)NS(4), consists of a planar 2-thioxo-1,3-dithiol-4-ylsulfanyl unit [maximum deviation from the ring plane = 0.0325 (2) Å], with a cyano-ethyl-sulfanyl substituent in the 4-position. In the crystal structure, weak inter-molecular C-H⋯S hydrogen bonds together with S⋯N inter-actions [3.260 (5) Å] form two-dimensional layers in the bc plane. ...[more]

PMID: 21580943

Similar Datasets

3-(1,3-Dioxoisoindolin-2-yl)propane-nitrile.

Project description:In the title compound, C(11)H(8)N(2)O(2), the packing is consolidated by C-H?N and C-H?O inter-actions.

| S-EPMC2915245 | biostudies-literature

1,3-Bis[4-(4-pyrid-yl)pyrimidin-2-ylsulfan-yl]propane.

Project description:In the title compound, C(21)H(18)N(6)S(2), the dihedral angles between the aromatic rings in the two 4-(4-pyrid-yl)pyrimidine residues are 23.45?(13) and 2.67?(14)°. Whereas one of the C-S-C-C torsion angles corresponds to a staggered conformation, the other is gauche.

| S-EPMC2961214 | biostudies-literature

2,2'-Bis(methyl-ene)-3,3'-(2-thioxo-2,3-dihydro-1H-benzimidazole-1,3-di-yl)dipropane-nitrile.

Project description:In the title compound, C(15)H(12)N(4)S, the benzimidazole ring is essentially planar, with a mean deviation of 0.0082?(1)?Å from the least-squares plane defined by the nine constituent atoms. In the crystal, inversion dimers linked by pairs of C-H?N hydrogen bonds occur.

| S-EPMC2971137 | biostudies-literature

2,5-Bis(1,3-dithiol-2-yl-idene)-1,3-dithiol-ane-4-thione.

Project description:The asymmetric unit of the title compound, C(9)H(4)S(7), contains two independent mol-ecules, in one of which the central five-membered ring is disordered over two orientations in a 0.924?(3):0.076?(3) ratio. The mol-ecular skeleton is almost planar: the average distance of the atoms from their mean plane is 0.128?(7)?Å in the ordered mol-ecule, and 0.088?(5) and 0.123?(2)?Å in the major and minor disorder components, respectively. The ordered and disordered mol-ecules form separate columns by stacking along the b axis. Adjacent columns inter-act via short S?S [3.33?(2), 3.434?(3), 3.444?(2), 3.503?(2), 3.519?(3) and 3.53?(4)?Å] and S?H [2.814?(2), 2.87?(7), 2.92?(2), 2.9269?(18), 2.93?(2), 2.94?(2), 2.939?(2), 2.967?(2) and 2.974?(1)?Å] contacts.

| S-EPMC3254410 | biostudies-literature

{?-2-[4-(1,3-Benzothia-zol-2-yl)phen-yl]-2-aza-propane-1,3-dithiol-ato-?S,S':S,S'}bis-[tricarbonyl-iron(I)].

Project description:The title compound, [Fe(2)(C(15)H(12)N(2)S(3))(CO)(6)], was prepared as an aza-dithiol-atodiiron model for the active site of [FeFe]-hydrogenase. The Fe(2)S(2) core adopts a butterfly shape, with each metal having a pseudo square-pyramidal geometry. The N-substituted aza-dithiol-ate is ?(2)-?(4)S,S':S,S'-coordinated to the Fe(CO)(3) moieties to form two fused six-membered rings with different conformations. The sum of the C-N-C angles around the N atom [356.85?(15)°] indicates a flattening of the trigonal-pyramidal geometry about the N atom and an increase in the degree of sp(2)-hybridization.

| S-EPMC3297217 | biostudies-literature

4-Cyano-1-(4-nitro-benz-yl)pyridinium bis-(2-thioxo-1,3-dithiole-4,5-dithiol-ato-?S,S)nickelate(III).

Project description:In the title salt, (C(13)H(10)N(3)O(2))[Ni(C(3)S(5))(2)], the Ni(III) cation is S,S'-chelated by two 2-thioxo-1,3-dithiole-4,5-dithiol-ate anions in a distorted square-planar geometry. The complex anion is approximately planar with a maximum deviation of 0.097?(1)?Å. In the 1-(4-nitro-benz-yl)-4-cyano-pyridinium cation, the pyridine ring is twisted at a dihedral angle of 73.84?(16)° with respect to the benzene ring. ?-? stacking is observed between nearly parallel [dihedral angle = 4.71?(7)°] dithiole and benzene rings, the centroid-centroid distance being 3.791?(2)?Å.

| S-EPMC2983398 | biostudies-literature

3-(1H-Imidazol-1-yl)propane-nitrile.

Project description:The title compound, C(6)H(7)N(3), has an ethyl-ene group connecting an imidazole ring and a -CN group. These groups are in a staggered conformation. The shortest inter-molecular contact is found between the imidazole N atom and a -CH(2)- group of a neighboring mol-ecule.

| S-EPMC2970166 | biostudies-literature

3-(2,3-Dioxoindolin-1-yl)propane-nitrile.

Project description:The asymmetric unit of the title compound, C11H8N2O2, contains two independent mol-ecules (A and B). Each mol-ecule is build up from fused five- and six-membered rings with the former linked to a cyano-ethyl group. The indoline ring and two carbonyl O atoms of each mol-ecule are nearly coplanar, with the largest deviations from the mean planes being 0.0198?(9) (mol-ecule A) and 0.0902?(9)?Å (mol-ecule B), each by a carbonyl O atom. The fused ring system is nearly perpendicular to the mean plane passing through the cyano-ethyl chains, as indicated by the dihedral angles between them of 69.72?(9) (mol-ecule A) and 69.15?(9)° (mol-ecule B). In the crystal, mol-ecules are linked by C-H?O and ?-? [inter-centroid distance between inversion-related indoline (A) rings = 3.6804?(7)?Å] inter-actions into a double layer that stacks along the a-axis direction.

| S-EPMC3998493 | biostudies-literature

(5E)-2-[4,5-Bis(methyl-sulfan-yl)-1,3-dithiol-2-yl-idene]-5-(4-iodo-1,3-dithiol-2-yl-idene)-1,3-dithio-lan-4-one.

Project description:The mol-ecular framework of the title compound, C(11)H(7)IOS(8), is almost planar [maximum deviation = 0.040?(4)?Å], except for the two methyl-sulfanyl groups, which are twisted relative to the mol-ecular skeleton, making C-S-C-C torsion angles of 144.1?(8) and -141.3?(8)°. In the crystal, mol-ecules are stacked alternately in opposite orientations, forming a one-dimensional column parallel to [110]. The primary inter-actions between mol-ecules comprising the columns are of the S?S type [3.554?(1)?Å]. Inter-actions between columns are of the S?S type [3.411?(1) along b and 3.444?(1)?Å along c], as well as S?I contacts [3.435?(2)?Å].

| S-EPMC2971353 | biostudies-literature

3-[2-(1,3-Benzothia-zol-2-ylsulfan-yl)eth-yl]-1,3-oxazolidin-2-one.

Project description:The title compound, C(12)H(12)N(2)S(2)O(2), consists of a benzothia-zole group and a oxazolidin-1-one linked via a flexible ethane-1,2-diyl spacer. The benzothiazole group and the oxazolidine ring are each almost planar [with maximum deviations of 0.007?(2) and 0.044?(3)?Å, respectively] and make a dihedral angle of 9.35?(10)°. In the crystal structure, adjacent mol-ecules were connected through C-H?O and C-H?N hydrogen bonds, and further extended into a three-dimensional network structure through inter-molecular aromatic ?-? stacking inter-actions in which the centroid-centroid distance is 3.590?(1)?Å.

| S-EPMC2983132 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data