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

C12H13NO2S2 — CID 6710819

IUPAC6,6-dimethyl-3-methylsulfinyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
SMILESCS(=O)c1sc(C#N)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C12H13NO2S2/c1-12(2)4-7-9(6-13)16-11(17(3)15)10(7)8(14)5-12/h4-5H2,1-3H3
InChIKeyFCOHQTUMMOCTIC-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.51
Rot. Bonds1

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

6,6-dimethyl-3-methylsulfinyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile (PubChem CID 6710819) has the molecular formula C12H13NO2S2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 6,6-dimethyl-3-methylsulfinyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile.

Molecular Properties

Compound Name6,6-dimethyl-3-methylsulfinyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
PubChem CID6710819
Molecular FormulaC12H13NO2S2
Molecular Weight267.37 g/mol
Exact Mass267.04
IUPAC Name6,6-dimethyl-3-methylsulfinyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
SMILESCS(=O)c1sc(C#N)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C12H13NO2S2/c1-12(2)4-7-9(6-13)16-11(17(3)15)10(7)8(14)5-12/h4-5H2,1-3H3
InChIKeyFCOHQTUMMOCTIC-UHFFFAOYSA-N
XLogP2.51
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-methylsulfinyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
The IUPAC name of 6,6-dimethyl-3-methylsulfinyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile (CID 6710819) is 6,6-dimethyl-3-methylsulfinyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile.
What is the SMILES notation for 6,6-dimethyl-3-methylsulfinyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
The canonical SMILES for 6,6-dimethyl-3-methylsulfinyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile is CS(=O)c1sc(C#N)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 6,6-dimethyl-3-methylsulfinyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
The InChIKey is FCOHQTUMMOCTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S2/c1-12(2)4-7-9(6-13)16-11(17(3)15)10(7)8(14)5-12/h4-5H2,1-3H3.
What are the key properties of 6,6-dimethyl-3-methylsulfinyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
6,6-dimethyl-3-methylsulfinyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile has a molecular weight of 267.37 g/mol, XLogP of 2.51, 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-methylsulfinyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile is sourced from PubChem (CID 6710819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).