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

C10H9NOS2 — CID 2778759

IUPAC3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
SMILESCSc1sc(C#N)c2c1C(=O)CCC2
InChIInChI=1S/C10H9NOS2/c1-13-10-9-6(8(5-11)14-10)3-2-4-7(9)12/h2-4H2,1H3
InChIKeyXCQGJLOXOOACNB-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.86
Rot. Bonds1

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

3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile (PubChem CID 2778759) has the molecular formula C10H9NOS2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile.

Molecular Properties

Compound Name3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
PubChem CID2778759
Molecular FormulaC10H9NOS2
Molecular Weight223.32 g/mol
Exact Mass223.01
IUPAC Name3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
SMILESCSc1sc(C#N)c2c1C(=O)CCC2
InChIInChI=1S/C10H9NOS2/c1-13-10-9-6(8(5-11)14-10)3-2-4-7(9)12/h2-4H2,1H3
InChIKeyXCQGJLOXOOACNB-UHFFFAOYSA-N
XLogP2.86
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile?
The IUPAC name of 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile (CID 2778759) is 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile.
What is the SMILES notation for 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile?
The canonical SMILES for 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile is CSc1sc(C#N)c2c1C(=O)CCC2.
What is the InChIKey of 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile?
The InChIKey is XCQGJLOXOOACNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NOS2/c1-13-10-9-6(8(5-11)14-10)3-2-4-7(9)12/h2-4H2,1H3.
What are the key properties of 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile?
3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile has a molecular weight of 223.32 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile is sourced from PubChem (CID 2778759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).