3-methylsulfonylpropanenitrile

C4H7NO2S — CID 12714644

IUPAC3-methylsulfonylpropanenitrile
SMILESCS(=O)(=O)CCC#N
InChIInChI=1S/C4H7NO2S/c1-8(6,7)4-2-3-5/h2,4H2,1H3
InChIKeyLQFRYKBDZNPJSW-UHFFFAOYSA-N
MW133.17 g/mol
LogP-0.06
Rot. Bonds2

About 3-methylsulfonylpropanenitrile

3-methylsulfonylpropanenitrile (PubChem CID 12714644) has the molecular formula C4H7NO2S and a molecular weight of 133.17 g/mol. Its IUPAC name is 3-methylsulfonylpropanenitrile.

Molecular Properties

Compound Name3-methylsulfonylpropanenitrile
PubChem CID12714644
Molecular FormulaC4H7NO2S
Molecular Weight133.17 g/mol
Exact Mass133.02
IUPAC Name3-methylsulfonylpropanenitrile
SMILESCS(=O)(=O)CCC#N
InChIInChI=1S/C4H7NO2S/c1-8(6,7)4-2-3-5/h2,4H2,1H3
InChIKeyLQFRYKBDZNPJSW-UHFFFAOYSA-N
XLogP-0.06
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.17
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(Methylsulfonyl)acetonitrile
CID 75283
2-(Propane-1-sulfonyl)acetonitrile
CID 519441
2-(Butane-1-sulfonyl)acetonitrile
CID 20388026
2-Methanesulfonylpropanenitrile
CID 61693063
Propanenitrile, 2-methyl-2-(methylsulfonyl)-
CID 3014848
4-Methanesulfonyl-butyronitrile
CID 24807014
Cambridge id 5104092
CID 2172831
2-Methylsulfonylpropanedinitrile
CID 11980818
3-Methylsulfinylpropanenitrile
CID 12714614
2-(Ethanesulfonyl)acetonitrile
CID 18790956
3-(Propane-1-sulfonyl)propanenitrile
CID 39235732
3-Butylsulfonylpropanenitrile
CID 64692851

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonylpropanenitrile?
The IUPAC name of 3-methylsulfonylpropanenitrile (CID 12714644) is 3-methylsulfonylpropanenitrile.
What is the SMILES notation for 3-methylsulfonylpropanenitrile?
The canonical SMILES for 3-methylsulfonylpropanenitrile is CS(=O)(=O)CCC#N.
What is the InChIKey of 3-methylsulfonylpropanenitrile?
The InChIKey is LQFRYKBDZNPJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2S/c1-8(6,7)4-2-3-5/h2,4H2,1H3.
What are the key properties of 3-methylsulfonylpropanenitrile?
3-methylsulfonylpropanenitrile has a molecular weight of 133.17 g/mol, XLogP of -0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylpropanenitrile is sourced from PubChem (CID 12714644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).