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

C10H9NO2S2 — CID 2820082

IUPAC3-methylsulfinyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
SMILESCS(=O)c1sc(C#N)c2c1C(=O)CCC2
InChIInChI=1S/C10H9NO2S2/c1-15(13)10-9-6(8(5-11)14-10)3-2-4-7(9)12/h2-4H2,1H3
InChIKeyJJKDSFONVPDGHM-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.88
Rot. Bonds1

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

3-methylsulfinyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile (PubChem CID 2820082) has the molecular formula C10H9NO2S2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-methylsulfinyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile.

Molecular Properties

Compound Name3-methylsulfinyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
PubChem CID2820082
Molecular FormulaC10H9NO2S2
Molecular Weight239.32 g/mol
Exact Mass239.01
IUPAC Name3-methylsulfinyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
SMILESCS(=O)c1sc(C#N)c2c1C(=O)CCC2
InChIInChI=1S/C10H9NO2S2/c1-15(13)10-9-6(8(5-11)14-10)3-2-4-7(9)12/h2-4H2,1H3
InChIKeyJJKDSFONVPDGHM-UHFFFAOYSA-N
XLogP1.88
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methylsulfonyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
CID 2820199
6,6-Dimethyl-3-(methylthio)-4-oxo-4,5,6,7-tetrahydrobenzo(c)thiophene-1-carbonitrile
CID 2778753
6,6-Dimethyl-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1,3-dicarbonitrile
CID 600022
3-methylsulfonyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
CID 2820074
3-(Methylthio)-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonitrile
CID 2778759
4-Acetyl-3-methyl-5-(methylthio)thiophene-2-carbonitrile
CID 2820186
3-(2-Hydroxyethylsulfanyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
CID 2821030
3-(Ethylthio)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carbonitrile
CID 2778826
Cyto5A8
CID 2820220
6,6-Dimethyl-4-oxo-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophene-1-carbonitrile
CID 2820042
1-Cyano-6,6-dimethyl-3-methanesulphonyl-4,5,6,7-tetrahydrobenzo[c]thiophen-4-one
CID 2820297
Cyto5F7
CID 2820084

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfinyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile?
The IUPAC name of 3-methylsulfinyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile (CID 2820082) is 3-methylsulfinyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile.
What is the SMILES notation for 3-methylsulfinyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile?
The canonical SMILES for 3-methylsulfinyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile is CS(=O)c1sc(C#N)c2c1C(=O)CCC2.
What is the InChIKey of 3-methylsulfinyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile?
The InChIKey is JJKDSFONVPDGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S2/c1-15(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-methylsulfinyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile?
3-methylsulfinyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile has a molecular weight of 239.32 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfinyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile is sourced from PubChem (CID 2820082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).