6-(4-methylphenyl)-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile

C17H15NOS2 — CID 2820211

IUPAC6-(4-methylphenyl)-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
SMILESCSc1sc(C#N)c2c1C(=O)CC(c1ccc(C)cc1)C2
InChIInChI=1S/C17H15NOS2/c1-10-3-5-11(6-4-10)12-7-13-15(9-18)21-17(20-2)16(13)14(19)8-12/h3-6,12H,7-8H2,1-2H3
InChIKeyKLTUNNRJGWSCLT-UHFFFAOYSA-N
MW313.45 g/mol
LogP4.56
Rot. Bonds2

About 6-(4-methylphenyl)-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile

6-(4-methylphenyl)-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile (PubChem CID 2820211) has the molecular formula C17H15NOS2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 6-(4-methylphenyl)-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile.

Molecular Properties

Compound Name6-(4-methylphenyl)-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
PubChem CID2820211
Molecular FormulaC17H15NOS2
Molecular Weight313.45 g/mol
Exact Mass313.06
IUPAC Name6-(4-methylphenyl)-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
SMILESCSc1sc(C#N)c2c1C(=O)CC(c1ccc(C)cc1)C2
InChIInChI=1S/C17H15NOS2/c1-10-3-5-11(6-4-10)12-7-13-15(9-18)21-17(20-2)16(13)14(19)8-12/h3-6,12H,7-8H2,1-2H3
InChIKeyKLTUNNRJGWSCLT-UHFFFAOYSA-N
XLogP4.56
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile?
The IUPAC name of 6-(4-methylphenyl)-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile (CID 2820211) is 6-(4-methylphenyl)-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile.
What is the SMILES notation for 6-(4-methylphenyl)-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile?
The canonical SMILES for 6-(4-methylphenyl)-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile is CSc1sc(C#N)c2c1C(=O)CC(c1ccc(C)cc1)C2.
What is the InChIKey of 6-(4-methylphenyl)-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile?
The InChIKey is KLTUNNRJGWSCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NOS2/c1-10-3-5-11(6-4-10)12-7-13-15(9-18)21-17(20-2)16(13)14(19)8-12/h3-6,12H,7-8H2,1-2H3.
What are the key properties of 6-(4-methylphenyl)-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile?
6-(4-methylphenyl)-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile has a molecular weight of 313.45 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile is sourced from PubChem (CID 2820211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).