2-methyl-1-benzothiophene-3,6-dicarbonitrile

C11H6N2S — CID 130898981

IUPAC2-methyl-1-benzothiophene-3,6-dicarbonitrile
SMILESCc1sc2cc(C#N)ccc2c1C#N
InChIInChI=1S/C11H6N2S/c1-7-10(6-13)9-3-2-8(5-12)4-11(9)14-7/h2-4H,1H3
InChIKeyFMPIWETWHRVIEC-UHFFFAOYSA-N
MW198.25 g/mol
LogP2.95
Rot. Bonds

About 2-methyl-1-benzothiophene-3,6-dicarbonitrile

2-methyl-1-benzothiophene-3,6-dicarbonitrile (PubChem CID 130898981) has the molecular formula C11H6N2S and a molecular weight of 198.25 g/mol. Its IUPAC name is 2-methyl-1-benzothiophene-3,6-dicarbonitrile.

Molecular Properties

Compound Name2-methyl-1-benzothiophene-3,6-dicarbonitrile
PubChem CID130898981
Molecular FormulaC11H6N2S
Molecular Weight198.25 g/mol
Exact Mass198.03
IUPAC Name2-methyl-1-benzothiophene-3,6-dicarbonitrile
SMILESCc1sc2cc(C#N)ccc2c1C#N
InChIInChI=1S/C11H6N2S/c1-7-10(6-13)9-3-2-8(5-12)4-11(9)14-7/h2-4H,1H3
InChIKeyFMPIWETWHRVIEC-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

6-formyl-2-methyl-1-benzothiophene-3-carbonitrile
CID 130883929
ethane;bis(2-methyl-1-benzothiophene-3-carbonitrile)
CID 165403824
2,5-dimethyl-1-benzothiophene-3-carbonitrile
CID 84739601
5-amino-2-methyl-1-benzothiophene-3-carbonitrile
CID 130954888
2,3-dichloro-1-benzothiophene-6-carbonitrile
CID 130839787
7-fluorodibenzothiophene-3-carbonitrile
CID 50993107
3-methoxy-2-methyl-1-benzothiophene-5-carbonitrile
CID 131091435
7-methyl-9-oxothioxanthene-3-carbonitrile
CID 10658399
2-ethyl-3-hydroxy-1-benzothiophene-6-carbonitrile
CID 130792165
[(3,6-dicyano-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid
CID 168955204
2-amino-3-fluoro-1-benzothiophene-6-carbonitrile
CID 130883104
2-chloro-3-iodo-1-benzothiophene-6-carbonitrile
CID 130826404

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-benzothiophene-3,6-dicarbonitrile?
The IUPAC name of 2-methyl-1-benzothiophene-3,6-dicarbonitrile (CID 130898981) is 2-methyl-1-benzothiophene-3,6-dicarbonitrile.
What is the SMILES notation for 2-methyl-1-benzothiophene-3,6-dicarbonitrile?
The canonical SMILES for 2-methyl-1-benzothiophene-3,6-dicarbonitrile is Cc1sc2cc(C#N)ccc2c1C#N.
What is the InChIKey of 2-methyl-1-benzothiophene-3,6-dicarbonitrile?
The InChIKey is FMPIWETWHRVIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N2S/c1-7-10(6-13)9-3-2-8(5-12)4-11(9)14-7/h2-4H,1H3.
What are the key properties of 2-methyl-1-benzothiophene-3,6-dicarbonitrile?
2-methyl-1-benzothiophene-3,6-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 2-methyl-1-benzothiophene-3,6-dicarbonitrile is sourced from PubChem (CID 130898981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).