3-chloro-4-sulfanylbenzene-1,2-dicarbonitrile

C8H3ClN2S — CID 139641622

IUPAC3-chloro-4-sulfanylbenzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(S)c(Cl)c1C#N
InChIInChI=1S/C8H3ClN2S/c9-8-6(4-11)5(3-10)1-2-7(8)12/h1-2,12H
InChIKeyGCKGGNJKAGKXFQ-UHFFFAOYSA-N
MW194.65 g/mol
LogP2.37
Rot. Bonds

About 3-chloro-4-sulfanylbenzene-1,2-dicarbonitrile

3-chloro-4-sulfanylbenzene-1,2-dicarbonitrile (PubChem CID 139641622) has the molecular formula C8H3ClN2S and a molecular weight of 194.65 g/mol. Its IUPAC name is 3-chloro-4-sulfanylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-chloro-4-sulfanylbenzene-1,2-dicarbonitrile
PubChem CID139641622
Molecular FormulaC8H3ClN2S
Molecular Weight194.65 g/mol
Exact Mass193.97
IUPAC Name3-chloro-4-sulfanylbenzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(S)c(Cl)c1C#N
InChIInChI=1S/C8H3ClN2S/c9-8-6(4-11)5(3-10)1-2-7(8)12/h1-2,12H
InChIKeyGCKGGNJKAGKXFQ-UHFFFAOYSA-N
XLogP2.37
TPSA47.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.65
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-chloro-4-sulfanylbenzene-1,2-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-sulfanylbenzene-1,2-dicarbonitrile?
The IUPAC name of 3-chloro-4-sulfanylbenzene-1,2-dicarbonitrile (CID 139641622) is 3-chloro-4-sulfanylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-chloro-4-sulfanylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 3-chloro-4-sulfanylbenzene-1,2-dicarbonitrile is N#Cc1ccc(S)c(Cl)c1C#N.
What is the InChIKey of 3-chloro-4-sulfanylbenzene-1,2-dicarbonitrile?
The InChIKey is GCKGGNJKAGKXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClN2S/c9-8-6(4-11)5(3-10)1-2-7(8)12/h1-2,12H.
What are the key properties of 3-chloro-4-sulfanylbenzene-1,2-dicarbonitrile?
3-chloro-4-sulfanylbenzene-1,2-dicarbonitrile has a molecular weight of 194.65 g/mol, XLogP of 2.37, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-sulfanylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 139641622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).