2-(5,6-dimethyl-1-benzothiophen-3-yl)acetonitrile

C12H11NS — CID 131053362

IUPAC2-(5,6-dimethyl-1-benzothiophen-3-yl)acetonitrile
SMILESCc1cc2scc(CC#N)c2cc1C
InChIInChI=1S/C12H11NS/c1-8-5-11-10(3-4-13)7-14-12(11)6-9(8)2/h5-7H,3H2,1-2H3
InChIKeyYXNPIKLUPRNMRU-UHFFFAOYSA-N
MW201.29 g/mol
LogP3.58
Rot. Bonds1

About 2-(5,6-dimethyl-1-benzothiophen-3-yl)acetonitrile

2-(5,6-dimethyl-1-benzothiophen-3-yl)acetonitrile (PubChem CID 131053362) has the molecular formula C12H11NS and a molecular weight of 201.29 g/mol. Its IUPAC name is 2-(5,6-dimethyl-1-benzothiophen-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(5,6-dimethyl-1-benzothiophen-3-yl)acetonitrile
PubChem CID131053362
Molecular FormulaC12H11NS
Molecular Weight201.29 g/mol
Exact Mass201.06
IUPAC Name2-(5,6-dimethyl-1-benzothiophen-3-yl)acetonitrile
SMILESCc1cc2scc(CC#N)c2cc1C
InChIInChI=1S/C12H11NS/c1-8-5-11-10(3-4-13)7-14-12(11)6-9(8)2/h5-7H,3H2,1-2H3
InChIKeyYXNPIKLUPRNMRU-UHFFFAOYSA-N
XLogP3.58
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(5,6-dimethyl-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

Related Compounds

2-(5-methyl-1-benzothiophen-3-yl)acetonitrile
CID 738617
N-[2-(5,6-dimethyl-1-benzothiophen-3-yl)ethyl]propan-1-amine
CID 81047466
2-(5-bromo-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile
CID 130885308
2-(5-chloro-1-benzothiophen-3-yl)acetonitrile;ethane
CID 143085374
2-(5-ethyl-1-benzothiophen-3-yl)acetonitrile
CID 15816641
N-[2-(5,6-dimethyl-1-benzothiophen-3-yl)ethyl]cyclopropanamine
CID 81047286
2-(5-chloro-3-methyl-1-benzothiophen-7-yl)acetonitrile
CID 130839939
5-(chloromethyl)-6-methyl-1-benzothiophene-3-carbonitrile
CID 130870541
2-(2,6,7-trimethylquinolin-4-yl)acetonitrile
CID 82448714
2-(2-fluoro-3,5-dimethylphenyl)acetonitrile
CID 84764644
2-(3-amino-6-fluoro-1-benzothiophen-4-yl)acetonitrile
CID 130820910
6-bromo-3-ethyl-1-benzothiophene-5-carbonitrile
CID 131119229

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-1-benzothiophen-3-yl)acetonitrile?
The IUPAC name of 2-(5,6-dimethyl-1-benzothiophen-3-yl)acetonitrile (CID 131053362) is 2-(5,6-dimethyl-1-benzothiophen-3-yl)acetonitrile.
What is the SMILES notation for 2-(5,6-dimethyl-1-benzothiophen-3-yl)acetonitrile?
The canonical SMILES for 2-(5,6-dimethyl-1-benzothiophen-3-yl)acetonitrile is Cc1cc2scc(CC#N)c2cc1C.
What is the InChIKey of 2-(5,6-dimethyl-1-benzothiophen-3-yl)acetonitrile?
The InChIKey is YXNPIKLUPRNMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NS/c1-8-5-11-10(3-4-13)7-14-12(11)6-9(8)2/h5-7H,3H2,1-2H3.
What are the key properties of 2-(5,6-dimethyl-1-benzothiophen-3-yl)acetonitrile?
2-(5,6-dimethyl-1-benzothiophen-3-yl)acetonitrile has a molecular weight of 201.29 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-1-benzothiophen-3-yl)acetonitrile is sourced from PubChem (CID 131053362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).