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

C12H13NO3S2 — CID 2820297

IUPAC6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
SMILESCC1(C)CC(=O)c2c(S(C)(=O)=O)sc(C#N)c2C1
InChIInChI=1S/C12H13NO3S2/c1-12(2)4-7-9(6-13)17-11(18(3,15)16)10(7)8(14)5-12/h4-5H2,1-3H3
InChIKeyIWCZILGBCFICTH-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.18
Rot. Bonds1

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

6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile (PubChem CID 2820297) has the molecular formula C12H13NO3S2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile.

Molecular Properties

Compound Name6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
PubChem CID2820297
Molecular FormulaC12H13NO3S2
Molecular Weight283.37 g/mol
Exact Mass283.03
IUPAC Name6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
SMILESCC1(C)CC(=O)c2c(S(C)(=O)=O)sc(C#N)c2C1
InChIInChI=1S/C12H13NO3S2/c1-12(2)4-7-9(6-13)17-11(18(3,15)16)10(7)8(14)5-12/h4-5H2,1-3H3
InChIKeyIWCZILGBCFICTH-UHFFFAOYSA-N
XLogP2.18
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
The IUPAC name of 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile (CID 2820297) is 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile.
What is the SMILES notation for 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
The canonical SMILES for 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile is CC1(C)CC(=O)c2c(S(C)(=O)=O)sc(C#N)c2C1.
What is the InChIKey of 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
The InChIKey is IWCZILGBCFICTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S2/c1-12(2)4-7-9(6-13)17-11(18(3,15)16)10(7)8(14)5-12/h4-5H2,1-3H3.
What are the key properties of 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile has a molecular weight of 283.37 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile is sourced from PubChem (CID 2820297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).