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

C12H13NOS2 — CID 2778753

IUPAC6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
SMILESCSc1sc(C#N)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C12H13NOS2/c1-12(2)4-7-9(6-13)16-11(15-3)10(7)8(14)5-12/h4-5H2,1-3H3
InChIKeyREHLIMHCZVPSPB-UHFFFAOYSA-N
MW251.38 g/mol
LogP3.50
Rot. Bonds1

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

6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile (PubChem CID 2778753) has the molecular formula C12H13NOS2 and a molecular weight of 251.38 g/mol. Its IUPAC name is 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile.

Molecular Properties

Compound Name6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
PubChem CID2778753
Molecular FormulaC12H13NOS2
Molecular Weight251.38 g/mol
Exact Mass251.04
IUPAC Name6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
SMILESCSc1sc(C#N)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C12H13NOS2/c1-12(2)4-7-9(6-13)16-11(15-3)10(7)8(14)5-12/h4-5H2,1-3H3
InChIKeyREHLIMHCZVPSPB-UHFFFAOYSA-N
XLogP3.50
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-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

6,6-Dimethyl-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1,3-dicarbonitrile
CID 600022
3-methylsulfonyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
CID 2820074
3-methylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
CID 2820190
3-(Methylthio)-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonitrile
CID 2778759
4-Acetyl-3-methyl-5-(methylthio)thiophene-2-carbonitrile
CID 2820186
3-(2-Hydroxyethylsulfanyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
CID 2821030
6-(4-methylphenyl)-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
CID 2820211
2-[(3-Cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetohydrazide
CID 2820776
6,6-Dimethyl-3-(methylthio)-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1-carbothioamide
CID 11748125
1-(5,5-Dimethyl-3-trifluoromethyl-4,5,6,7-tetrahydro-benzo[c]thiophen-1-yl)-ethanone
CID 57508906
3-(Ethylthio)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carbonitrile
CID 2778826
3-methylsulfinyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
CID 2820082

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
The IUPAC name of 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile (CID 2778753) is 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile.
What is the SMILES notation for 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
The canonical SMILES for 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile is CSc1sc(C#N)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
The InChIKey is REHLIMHCZVPSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS2/c1-12(2)4-7-9(6-13)16-11(15-3)10(7)8(14)5-12/h4-5H2,1-3H3.
What are the key properties of 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile has a molecular weight of 251.38 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile is sourced from PubChem (CID 2778753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).