2-(2,5-dichloro-1-benzothiophen-3-yl)acetonitrile

C10H5Cl2NS — CID 609961

IUPAC2-(2,5-dichloro-1-benzothiophen-3-yl)acetonitrile
SMILESN#CCc1c(Cl)sc2ccc(Cl)cc12
InChIInChI=1S/C10H5Cl2NS/c11-6-1-2-9-8(5-6)7(3-4-13)10(12)14-9/h1-2,5H,3H2
InChIKeyXVNFVQVVPXPABQ-UHFFFAOYSA-N
MW242.13 g/mol
LogP4.27
Rot. Bonds1

About 2-(2,5-dichloro-1-benzothiophen-3-yl)acetonitrile

2-(2,5-dichloro-1-benzothiophen-3-yl)acetonitrile (PubChem CID 609961) has the molecular formula C10H5Cl2NS and a molecular weight of 242.13 g/mol. Its IUPAC name is 2-(2,5-dichloro-1-benzothiophen-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(2,5-dichloro-1-benzothiophen-3-yl)acetonitrile
PubChem CID609961
Molecular FormulaC10H5Cl2NS
Molecular Weight242.13 g/mol
Exact Mass240.95
IUPAC Name2-(2,5-dichloro-1-benzothiophen-3-yl)acetonitrile
SMILESN#CCc1c(Cl)sc2ccc(Cl)cc12
InChIInChI=1S/C10H5Cl2NS/c11-6-1-2-9-8(5-6)7(3-4-13)10(12)14-9/h1-2,5H,3H2
InChIKeyXVNFVQVVPXPABQ-UHFFFAOYSA-N
XLogP4.27
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.13
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(2,5-dichloro-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-(2,5-dichloro-1-benzothiophen-3-yl)acetonitrile?
The IUPAC name of 2-(2,5-dichloro-1-benzothiophen-3-yl)acetonitrile (CID 609961) is 2-(2,5-dichloro-1-benzothiophen-3-yl)acetonitrile.
What is the SMILES notation for 2-(2,5-dichloro-1-benzothiophen-3-yl)acetonitrile?
The canonical SMILES for 2-(2,5-dichloro-1-benzothiophen-3-yl)acetonitrile is N#CCc1c(Cl)sc2ccc(Cl)cc12.
What is the InChIKey of 2-(2,5-dichloro-1-benzothiophen-3-yl)acetonitrile?
The InChIKey is XVNFVQVVPXPABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2NS/c11-6-1-2-9-8(5-6)7(3-4-13)10(12)14-9/h1-2,5H,3H2.
What are the key properties of 2-(2,5-dichloro-1-benzothiophen-3-yl)acetonitrile?
2-(2,5-dichloro-1-benzothiophen-3-yl)acetonitrile has a molecular weight of 242.13 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichloro-1-benzothiophen-3-yl)acetonitrile is sourced from PubChem (CID 609961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).