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

C10H9NO3S2 — CID 2820074

IUPAC3-methylsulfonyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
SMILESCS(=O)(=O)c1sc(C#N)c2c1C(=O)CCC2
InChIInChI=1S/C10H9NO3S2/c1-16(13,14)10-9-6(8(5-11)15-10)3-2-4-7(9)12/h2-4H2,1H3
InChIKeyPEJVZNOJCDBBDB-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.54
Rot. Bonds1

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

3-methylsulfonyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile (PubChem CID 2820074) has the molecular formula C10H9NO3S2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-methylsulfonyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile.

Molecular Properties

Compound Name3-methylsulfonyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
PubChem CID2820074
Molecular FormulaC10H9NO3S2
Molecular Weight255.32 g/mol
Exact Mass255.00
IUPAC Name3-methylsulfonyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
SMILESCS(=O)(=O)c1sc(C#N)c2c1C(=O)CCC2
InChIInChI=1S/C10H9NO3S2/c1-16(13,14)10-9-6(8(5-11)15-10)3-2-4-7(9)12/h2-4H2,1H3
InChIKeyPEJVZNOJCDBBDB-UHFFFAOYSA-N
XLogP1.54
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile?
The IUPAC name of 3-methylsulfonyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile (CID 2820074) is 3-methylsulfonyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile.
What is the SMILES notation for 3-methylsulfonyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile?
The canonical SMILES for 3-methylsulfonyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile is CS(=O)(=O)c1sc(C#N)c2c1C(=O)CCC2.
What is the InChIKey of 3-methylsulfonyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile?
The InChIKey is PEJVZNOJCDBBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S2/c1-16(13,14)10-9-6(8(5-11)15-10)3-2-4-7(9)12/h2-4H2,1H3.
What are the key properties of 3-methylsulfonyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile?
3-methylsulfonyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile has a molecular weight of 255.32 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile is sourced from PubChem (CID 2820074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).