6-chloro-4-sulfanyl-1-benzothiophene-5-carbonitrile

C9H4ClNS2 — CID 130870492

IUPAC6-chloro-4-sulfanyl-1-benzothiophene-5-carbonitrile
SMILESN#Cc1c(Cl)cc2sccc2c1S
InChIInChI=1S/C9H4ClNS2/c10-7-3-8-5(1-2-13-8)9(12)6(7)4-11/h1-3,12H
InChIKeyAYTUVNQUJXYCEP-UHFFFAOYSA-N
MW225.73 g/mol
LogP3.72
Rot. Bonds

About 6-chloro-4-sulfanyl-1-benzothiophene-5-carbonitrile

6-chloro-4-sulfanyl-1-benzothiophene-5-carbonitrile (PubChem CID 130870492) has the molecular formula C9H4ClNS2 and a molecular weight of 225.73 g/mol. Its IUPAC name is 6-chloro-4-sulfanyl-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-sulfanyl-1-benzothiophene-5-carbonitrile
PubChem CID130870492
Molecular FormulaC9H4ClNS2
Molecular Weight225.73 g/mol
Exact Mass224.95
IUPAC Name6-chloro-4-sulfanyl-1-benzothiophene-5-carbonitrile
SMILESN#Cc1c(Cl)cc2sccc2c1S
InChIInChI=1S/C9H4ClNS2/c10-7-3-8-5(1-2-13-8)9(12)6(7)4-11/h1-3,12H
InChIKeyAYTUVNQUJXYCEP-UHFFFAOYSA-N
XLogP3.72
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.73
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-chloro-4-sulfanyl-1-benzothiophene-5-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-bromo-6-chloro-1-benzothiophene-5-carbonitrile
CID 130885303
6-amino-4-chloro-1-benzothiophene-5-carbonitrile
CID 130792174
4,5,6-trichloro-1-benzothiophene
CID 91440805
5-chloro-6-(chloromethyl)-1-benzothiophene-4-thiol
CID 131146370
6-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile
CID 130961222
6-chloro-4-methylsulfanyl-1-benzothiophene-7-carbonitrile
CID 131191503
6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
CID 130884788
2-(4-amino-6-chloro-1-benzothiophen-5-yl)acetonitrile
CID 130866031
6-amino-4-sulfanyl-1-benzothiophene-7-carbonitrile
CID 130826550
4-amino-6-formyl-1-benzothiophene-5-carbonitrile
CID 131098337
4-amino-6-(bromomethyl)-1-benzothiophene-5-carbonitrile
CID 131060039
6-fluoro-4-(hydroxymethyl)-1-benzothiophene-5-carbonitrile
CID 130951884

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-sulfanyl-1-benzothiophene-5-carbonitrile?
The IUPAC name of 6-chloro-4-sulfanyl-1-benzothiophene-5-carbonitrile (CID 130870492) is 6-chloro-4-sulfanyl-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 6-chloro-4-sulfanyl-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 6-chloro-4-sulfanyl-1-benzothiophene-5-carbonitrile is N#Cc1c(Cl)cc2sccc2c1S.
What is the InChIKey of 6-chloro-4-sulfanyl-1-benzothiophene-5-carbonitrile?
The InChIKey is AYTUVNQUJXYCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClNS2/c10-7-3-8-5(1-2-13-8)9(12)6(7)4-11/h1-3,12H.
What are the key properties of 6-chloro-4-sulfanyl-1-benzothiophene-5-carbonitrile?
6-chloro-4-sulfanyl-1-benzothiophene-5-carbonitrile has a molecular weight of 225.73 g/mol, XLogP of 3.72, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-sulfanyl-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 130870492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).