3-methyl-1-benzothiophene-2,5-dicarbonitrile

C11H6N2S — CID 130942345

IUPAC3-methyl-1-benzothiophene-2,5-dicarbonitrile
SMILESCc1c(C#N)sc2ccc(C#N)cc12
InChIInChI=1S/C11H6N2S/c1-7-9-4-8(5-12)2-3-10(9)14-11(7)6-13/h2-4H,1H3
InChIKeyWQKYSDHXFSJTIB-UHFFFAOYSA-N
MW198.25 g/mol
LogP2.95
Rot. Bonds

About 3-methyl-1-benzothiophene-2,5-dicarbonitrile

3-methyl-1-benzothiophene-2,5-dicarbonitrile (PubChem CID 130942345) has the molecular formula C11H6N2S and a molecular weight of 198.25 g/mol. Its IUPAC name is 3-methyl-1-benzothiophene-2,5-dicarbonitrile.

Molecular Properties

Compound Name3-methyl-1-benzothiophene-2,5-dicarbonitrile
PubChem CID130942345
Molecular FormulaC11H6N2S
Molecular Weight198.25 g/mol
Exact Mass198.03
IUPAC Name3-methyl-1-benzothiophene-2,5-dicarbonitrile
SMILESCc1c(C#N)sc2ccc(C#N)cc12
InChIInChI=1S/C11H6N2S/c1-7-9-4-8(5-12)2-3-10(9)14-11(7)6-13/h2-4H,1H3
InChIKeyWQKYSDHXFSJTIB-UHFFFAOYSA-N
XLogP2.95
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-3-methyl-1-benzothiophene-5-carbonitrile
CID 131169638
3-bromo-1-benzothiophene-2,5-dicarbonitrile
CID 131150752
5-formyl-3-methyl-1-benzothiophene-2-carbonitrile
CID 131138189
3-methoxy-2-methyl-1-benzothiophene-5-carbonitrile
CID 131091435
3-hydroxy-2-iodo-1-benzothiophene-5-carbonitrile
CID 130788530
7-methyl-9-oxothioxanthene-3-carbonitrile
CID 10658399
8-methyldibenzofuran-2-carbonitrile
CID 118232593
2,3-dimethyl-1H-indole-5-carbonitrile
CID 15483079
2-methyl-1-benzothiophene-3,6-dicarbonitrile
CID 130898981
ethyl 3-amino-5-cyano-1-benzothiophene-2-carboxylate
CID 10848005
2-amino-3-(bromomethyl)-1-benzothiophene-5-carbonitrile
CID 130792322
2,5-dimethyl-1-benzothiophene-3-carbonitrile
CID 84739601

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-benzothiophene-2,5-dicarbonitrile?
The IUPAC name of 3-methyl-1-benzothiophene-2,5-dicarbonitrile (CID 130942345) is 3-methyl-1-benzothiophene-2,5-dicarbonitrile.
What is the SMILES notation for 3-methyl-1-benzothiophene-2,5-dicarbonitrile?
The canonical SMILES for 3-methyl-1-benzothiophene-2,5-dicarbonitrile is Cc1c(C#N)sc2ccc(C#N)cc12.
What is the InChIKey of 3-methyl-1-benzothiophene-2,5-dicarbonitrile?
The InChIKey is WQKYSDHXFSJTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N2S/c1-7-9-4-8(5-12)2-3-10(9)14-11(7)6-13/h2-4H,1H3.
What are the key properties of 3-methyl-1-benzothiophene-2,5-dicarbonitrile?
3-methyl-1-benzothiophene-2,5-dicarbonitrile has a molecular weight of 198.25 g/mol, XLogP of 2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-benzothiophene-2,5-dicarbonitrile is sourced from PubChem (CID 130942345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).