2-(5-chloro-1-benzothiophen-3-yl)acetonitrile

C10H6ClNS — CID 2779861

IUPAC2-(5-chloro-1-benzothiophen-3-yl)acetonitrile
SMILESN#CCc1csc2ccc(Cl)cc12
InChIInChI=1S/C10H6ClNS/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6H,3H2
InChIKeyJTPXNKOVUOJIKL-UHFFFAOYSA-N
MW207.69 g/mol
LogP3.62
Rot. Bonds1

About 2-(5-chloro-1-benzothiophen-3-yl)acetonitrile

2-(5-chloro-1-benzothiophen-3-yl)acetonitrile (PubChem CID 2779861) has the molecular formula C10H6ClNS and a molecular weight of 207.69 g/mol. Its IUPAC name is 2-(5-chloro-1-benzothiophen-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-chloro-1-benzothiophen-3-yl)acetonitrile
PubChem CID2779861
Molecular FormulaC10H6ClNS
Molecular Weight207.69 g/mol
Exact Mass206.99
IUPAC Name2-(5-chloro-1-benzothiophen-3-yl)acetonitrile
SMILESN#CCc1csc2ccc(Cl)cc12
InChIInChI=1S/C10H6ClNS/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6H,3H2
InChIKeyJTPXNKOVUOJIKL-UHFFFAOYSA-N
XLogP3.62
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.69
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(5-chloro-1-benzothiophen-3-yl)acetonitrile 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 2-(5-chloro-1-benzothiophen-3-yl)acetonitrile?
The IUPAC name of 2-(5-chloro-1-benzothiophen-3-yl)acetonitrile (CID 2779861) is 2-(5-chloro-1-benzothiophen-3-yl)acetonitrile.
What is the SMILES notation for 2-(5-chloro-1-benzothiophen-3-yl)acetonitrile?
The canonical SMILES for 2-(5-chloro-1-benzothiophen-3-yl)acetonitrile is N#CCc1csc2ccc(Cl)cc12.
What is the InChIKey of 2-(5-chloro-1-benzothiophen-3-yl)acetonitrile?
The InChIKey is JTPXNKOVUOJIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNS/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6H,3H2.
What are the key properties of 2-(5-chloro-1-benzothiophen-3-yl)acetonitrile?
2-(5-chloro-1-benzothiophen-3-yl)acetonitrile has a molecular weight of 207.69 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-benzothiophen-3-yl)acetonitrile is sourced from PubChem (CID 2779861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).