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

C12H13NOS2 — CID 21184502

IUPAC7,7-dimethyl-3-methylsulfanyl-4-oxo-5,6-dihydro-2-benzothiophene-1-carbonitrile
SMILESCSc1sc(C#N)c2c1C(=O)CCC2(C)C
InChIInChI=1S/C12H13NOS2/c1-12(2)5-4-7(14)9-10(12)8(6-13)16-11(9)15-3/h4-5H2,1-3H3
InChIKeyYAOGEFGUVPQYTA-UHFFFAOYSA-N
MW251.38 g/mol
LogP3.60
Rot. Bonds1

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

7,7-dimethyl-3-methylsulfanyl-4-oxo-5,6-dihydro-2-benzothiophene-1-carbonitrile (PubChem CID 21184502) has the molecular formula C12H13NOS2 and a molecular weight of 251.38 g/mol. Its IUPAC name is 7,7-dimethyl-3-methylsulfanyl-4-oxo-5,6-dihydro-2-benzothiophene-1-carbonitrile.

Molecular Properties

Compound Name7,7-dimethyl-3-methylsulfanyl-4-oxo-5,6-dihydro-2-benzothiophene-1-carbonitrile
PubChem CID21184502
Molecular FormulaC12H13NOS2
Molecular Weight251.38 g/mol
Exact Mass251.04
IUPAC Name7,7-dimethyl-3-methylsulfanyl-4-oxo-5,6-dihydro-2-benzothiophene-1-carbonitrile
SMILESCSc1sc(C#N)c2c1C(=O)CCC2(C)C
InChIInChI=1S/C12H13NOS2/c1-12(2)5-4-7(14)9-10(12)8(6-13)16-11(9)15-3/h4-5H2,1-3H3
InChIKeyYAOGEFGUVPQYTA-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-3-methylsulfanyl-4-oxo-5,6-dihydro-2-benzothiophene-1-carbonitrile?
The IUPAC name of 7,7-dimethyl-3-methylsulfanyl-4-oxo-5,6-dihydro-2-benzothiophene-1-carbonitrile (CID 21184502) is 7,7-dimethyl-3-methylsulfanyl-4-oxo-5,6-dihydro-2-benzothiophene-1-carbonitrile.
What is the SMILES notation for 7,7-dimethyl-3-methylsulfanyl-4-oxo-5,6-dihydro-2-benzothiophene-1-carbonitrile?
The canonical SMILES for 7,7-dimethyl-3-methylsulfanyl-4-oxo-5,6-dihydro-2-benzothiophene-1-carbonitrile is CSc1sc(C#N)c2c1C(=O)CCC2(C)C.
What is the InChIKey of 7,7-dimethyl-3-methylsulfanyl-4-oxo-5,6-dihydro-2-benzothiophene-1-carbonitrile?
The InChIKey is YAOGEFGUVPQYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS2/c1-12(2)5-4-7(14)9-10(12)8(6-13)16-11(9)15-3/h4-5H2,1-3H3.
What are the key properties of 7,7-dimethyl-3-methylsulfanyl-4-oxo-5,6-dihydro-2-benzothiophene-1-carbonitrile?
7,7-dimethyl-3-methylsulfanyl-4-oxo-5,6-dihydro-2-benzothiophene-1-carbonitrile has a molecular weight of 251.38 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-3-methylsulfanyl-4-oxo-5,6-dihydro-2-benzothiophene-1-carbonitrile is sourced from PubChem (CID 21184502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).