2,3-dichloro-1-benzothiophene-6-carbonitrile

C9H3Cl2NS — CID 130839787

IUPAC2,3-dichloro-1-benzothiophene-6-carbonitrile
SMILESN#Cc1ccc2c(Cl)c(Cl)sc2c1
InChIInChI=1S/C9H3Cl2NS/c10-8-6-2-1-5(4-12)3-7(6)13-9(8)11/h1-3H
InChIKeyLOLHGVHOJQKMAL-UHFFFAOYSA-N
MW228.10 g/mol
LogP4.08
Rot. Bonds

About 2,3-dichloro-1-benzothiophene-6-carbonitrile

2,3-dichloro-1-benzothiophene-6-carbonitrile (PubChem CID 130839787) has the molecular formula C9H3Cl2NS and a molecular weight of 228.10 g/mol. Its IUPAC name is 2,3-dichloro-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name2,3-dichloro-1-benzothiophene-6-carbonitrile
PubChem CID130839787
Molecular FormulaC9H3Cl2NS
Molecular Weight228.10 g/mol
Exact Mass226.94
IUPAC Name2,3-dichloro-1-benzothiophene-6-carbonitrile
SMILESN#Cc1ccc2c(Cl)c(Cl)sc2c1
InChIInChI=1S/C9H3Cl2NS/c10-8-6-2-1-5(4-12)3-7(6)13-9(8)11/h1-3H
InChIKeyLOLHGVHOJQKMAL-UHFFFAOYSA-N
XLogP4.08
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.10
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,3-dichloro-1-benzothiophene-6-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

2-chloro-3-iodo-1-benzothiophene-6-carbonitrile
CID 130826404
7-fluorodibenzothiophene-3-carbonitrile
CID 50993107
2-methyl-1-benzothiophene-3,6-dicarbonitrile
CID 130898981
3-chloro-2-(1H-imidazol-2-ylmethyl)-1-benzothiophene-6-carbonitrile
CID 70457359
2-amino-3-fluoro-1-benzothiophene-6-carbonitrile
CID 130883104
2-fluoro-3-formyl-1-benzothiophene-6-carbonitrile
CID 131219662
2-ethyl-3-hydroxy-1-benzothiophene-6-carbonitrile
CID 130792165
3-bromo-1-benzothiophene-6-carbonitrile
CID 66729043
7-methyl-9-oxothioxanthene-3-carbonitrile
CID 10658399
3-oxo-1,2-benzothiazole-6-carbonitrile
CID 23128614
2-chloro-4-sulfanyl-1-benzothiophene-6-carbonitrile
CID 131091431
3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonitrile
CID 165493155

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-1-benzothiophene-6-carbonitrile?
The IUPAC name of 2,3-dichloro-1-benzothiophene-6-carbonitrile (CID 130839787) is 2,3-dichloro-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 2,3-dichloro-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 2,3-dichloro-1-benzothiophene-6-carbonitrile is N#Cc1ccc2c(Cl)c(Cl)sc2c1.
What is the InChIKey of 2,3-dichloro-1-benzothiophene-6-carbonitrile?
The InChIKey is LOLHGVHOJQKMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Cl2NS/c10-8-6-2-1-5(4-12)3-7(6)13-9(8)11/h1-3H.
What are the key properties of 2,3-dichloro-1-benzothiophene-6-carbonitrile?
2,3-dichloro-1-benzothiophene-6-carbonitrile has a molecular weight of 228.10 g/mol, XLogP of 4.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 130839787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).