5-(chloromethyl)-6-methyl-1-benzothiophene-3-carbonitrile

C11H8ClNS — CID 130870541

IUPAC5-(chloromethyl)-6-methyl-1-benzothiophene-3-carbonitrile
SMILESCc1cc2scc(C#N)c2cc1CCl
InChIInChI=1S/C11H8ClNS/c1-7-2-11-10(3-8(7)4-12)9(5-13)6-14-11/h2-3,6H,4H2,1H3
InChIKeyVSMJYRVIZFVTNC-UHFFFAOYSA-N
MW221.71 g/mol
LogP3.82
Rot. Bonds1

About 5-(chloromethyl)-6-methyl-1-benzothiophene-3-carbonitrile

5-(chloromethyl)-6-methyl-1-benzothiophene-3-carbonitrile (PubChem CID 130870541) has the molecular formula C11H8ClNS and a molecular weight of 221.71 g/mol. Its IUPAC name is 5-(chloromethyl)-6-methyl-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name5-(chloromethyl)-6-methyl-1-benzothiophene-3-carbonitrile
PubChem CID130870541
Molecular FormulaC11H8ClNS
Molecular Weight221.71 g/mol
Exact Mass221.01
IUPAC Name5-(chloromethyl)-6-methyl-1-benzothiophene-3-carbonitrile
SMILESCc1cc2scc(C#N)c2cc1CCl
InChIInChI=1S/C11H8ClNS/c1-7-2-11-10(3-8(7)4-12)9(5-13)6-14-11/h2-3,6H,4H2,1H3
InChIKeyVSMJYRVIZFVTNC-UHFFFAOYSA-N
XLogP3.82
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.71
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(chloromethyl)-6-methyl-1-benzothiophene-3-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

3-chloro-5-(chloromethyl)-1-benzothiophene-6-carbonitrile
CID 130956888
5-bromo-1-benzothiophene-3,6-dicarbonitrile
CID 131123178
2-(5,6-dimethyl-1-benzothiophen-3-yl)acetonitrile
CID 131053362
5-methoxy-6-sulfanyl-1-benzothiophene-3-carbonitrile
CID 130805656
4-bromo-5-(chloromethyl)-1-benzothiophene-3-carbonitrile
CID 130971923
5-fluoro-6-methoxy-1-benzothiophene-3-carbonitrile
CID 130803928
6-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile
CID 131195856
3-methyl-5-sulfanyl-1-benzothiophene-6-carbonitrile
CID 130885122
3-bromo-6-chloro-5-(chloromethyl)-1-benzothiophene
CID 131138182
5-(chloromethyl)-4-iodo-2-methylbenzonitrile
CID 171019934
methyl 2-[5-(chloromethyl)-4-cyano-2-methylphenyl]acetate
CID 131372810
methyl 2-[4-(chloromethyl)-5-cyano-2-methylphenyl]acetate
CID 131372818

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-6-methyl-1-benzothiophene-3-carbonitrile?
The IUPAC name of 5-(chloromethyl)-6-methyl-1-benzothiophene-3-carbonitrile (CID 130870541) is 5-(chloromethyl)-6-methyl-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 5-(chloromethyl)-6-methyl-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 5-(chloromethyl)-6-methyl-1-benzothiophene-3-carbonitrile is Cc1cc2scc(C#N)c2cc1CCl.
What is the InChIKey of 5-(chloromethyl)-6-methyl-1-benzothiophene-3-carbonitrile?
The InChIKey is VSMJYRVIZFVTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNS/c1-7-2-11-10(3-8(7)4-12)9(5-13)6-14-11/h2-3,6H,4H2,1H3.
What are the key properties of 5-(chloromethyl)-6-methyl-1-benzothiophene-3-carbonitrile?
5-(chloromethyl)-6-methyl-1-benzothiophene-3-carbonitrile has a molecular weight of 221.71 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-6-methyl-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 130870541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).