6-chloro-4-methylsulfanyl-1-benzothiophene-7-carbonitrile

C10H6ClNS2 — CID 131191503

IUPAC6-chloro-4-methylsulfanyl-1-benzothiophene-7-carbonitrile
SMILESCSc1cc(Cl)c(C#N)c2sccc12
InChIInChI=1S/C10H6ClNS2/c1-13-9-4-8(11)7(5-12)10-6(9)2-3-14-10/h2-4H,1H3
InChIKeyAQRBATQOFCHTNE-UHFFFAOYSA-N
MW239.75 g/mol
LogP4.15
Rot. Bonds1

About 6-chloro-4-methylsulfanyl-1-benzothiophene-7-carbonitrile

6-chloro-4-methylsulfanyl-1-benzothiophene-7-carbonitrile (PubChem CID 131191503) has the molecular formula C10H6ClNS2 and a molecular weight of 239.75 g/mol. Its IUPAC name is 6-chloro-4-methylsulfanyl-1-benzothiophene-7-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-methylsulfanyl-1-benzothiophene-7-carbonitrile
PubChem CID131191503
Molecular FormulaC10H6ClNS2
Molecular Weight239.75 g/mol
Exact Mass238.96
IUPAC Name6-chloro-4-methylsulfanyl-1-benzothiophene-7-carbonitrile
SMILESCSc1cc(Cl)c(C#N)c2sccc12
InChIInChI=1S/C10H6ClNS2/c1-13-9-4-8(11)7(5-12)10-6(9)2-3-14-10/h2-4H,1H3
InChIKeyAQRBATQOFCHTNE-UHFFFAOYSA-N
XLogP4.15
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-chloro-4-methylsulfanyl-1-benzothiophene-7-carbonitrile 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 6-chloro-4-methylsulfanyl-1-benzothiophene-7-carbonitrile?
The IUPAC name of 6-chloro-4-methylsulfanyl-1-benzothiophene-7-carbonitrile (CID 131191503) is 6-chloro-4-methylsulfanyl-1-benzothiophene-7-carbonitrile.
What is the SMILES notation for 6-chloro-4-methylsulfanyl-1-benzothiophene-7-carbonitrile?
The canonical SMILES for 6-chloro-4-methylsulfanyl-1-benzothiophene-7-carbonitrile is CSc1cc(Cl)c(C#N)c2sccc12.
What is the InChIKey of 6-chloro-4-methylsulfanyl-1-benzothiophene-7-carbonitrile?
The InChIKey is AQRBATQOFCHTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNS2/c1-13-9-4-8(11)7(5-12)10-6(9)2-3-14-10/h2-4H,1H3.
What are the key properties of 6-chloro-4-methylsulfanyl-1-benzothiophene-7-carbonitrile?
6-chloro-4-methylsulfanyl-1-benzothiophene-7-carbonitrile has a molecular weight of 239.75 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-methylsulfanyl-1-benzothiophene-7-carbonitrile is sourced from PubChem (CID 131191503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).