3,6,6-trimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile

C12H13NOS — CID 21184450

IUPAC3,6,6-trimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
SMILESCc1sc(C#N)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C12H13NOS/c1-7-11-8(10(6-13)15-7)4-12(2,3)5-9(11)14/h4-5H2,1-3H3
InChIKeyVSYXGOXCWVBZPM-UHFFFAOYSA-N
MW219.31 g/mol
LogP3.08
Rot. Bonds

About 3,6,6-trimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile

3,6,6-trimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile (PubChem CID 21184450) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 3,6,6-trimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile.

Molecular Properties

Compound Name3,6,6-trimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
PubChem CID21184450
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name3,6,6-trimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
SMILESCc1sc(C#N)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C12H13NOS/c1-7-11-8(10(6-13)15-7)4-12(2,3)5-9(11)14/h4-5H2,1-3H3
InChIKeyVSYXGOXCWVBZPM-UHFFFAOYSA-N
XLogP3.08
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
CID 2821030
2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetohydrazide
CID 2820776
6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
CID 2821012
3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
CID 2821013
1,6,6-trimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
CID 23551631
3-[hydroxy(dimethyl)-λ4-sulfanyl]-1,6,6-trimethyl-5,7-dihydro-2-benzothiophen-4-one
CID 143162548
2,4,4-trimethyl-6-oxocyclohexene-1-carbonitrile
CID 22623478
2,7-dimethyl-4-oxo-3H-thieno[3,4-b]pyridine-5-carbonitrile
CID 23319694
2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]propanedinitrile
CID 16735182
1-acetyl-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
CID 2778752
3-amino-4,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydrothieno[2,3-b]quinoline-2-carbonitrile
CID 2841037
4,4-dimethyl-2-(3-methylanilino)-6-oxocyclohexene-1-carbonitrile
CID 66508154

Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
The IUPAC name of 3,6,6-trimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile (CID 21184450) is 3,6,6-trimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile.
What is the SMILES notation for 3,6,6-trimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
The canonical SMILES for 3,6,6-trimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile is Cc1sc(C#N)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3,6,6-trimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
The InChIKey is VSYXGOXCWVBZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-7-11-8(10(6-13)15-7)4-12(2,3)5-9(11)14/h4-5H2,1-3H3.
What are the key properties of 3,6,6-trimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
3,6,6-trimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile has a molecular weight of 219.31 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile is sourced from PubChem (CID 21184450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).