4-(2-oxopropylsulfonyl)butanenitrile

C7H11NO3S — CID 82183186

IUPAC4-(2-oxopropylsulfonyl)butanenitrile
SMILESCC(=O)CS(=O)(=O)CCCC#N
InChIInChI=1S/C7H11NO3S/c1-7(9)6-12(10,11)5-3-2-4-8/h2-3,5-6H2,1H3
InChIKeyCOIJRFFKTFHHKU-UHFFFAOYSA-N
MW189.24 g/mol
LogP0.29
Rot. Bonds5

About 4-(2-oxopropylsulfonyl)butanenitrile

4-(2-oxopropylsulfonyl)butanenitrile (PubChem CID 82183186) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 4-(2-oxopropylsulfonyl)butanenitrile.

Molecular Properties

Compound Name4-(2-oxopropylsulfonyl)butanenitrile
PubChem CID82183186
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name4-(2-oxopropylsulfonyl)butanenitrile
SMILESCC(=O)CS(=O)(=O)CCCC#N
InChIInChI=1S/C7H11NO3S/c1-7(9)6-12(10,11)5-3-2-4-8/h2-3,5-6H2,1H3
InChIKeyCOIJRFFKTFHHKU-UHFFFAOYSA-N
XLogP0.29
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-Oxo-3-(4-oxopentylsulfonyl)pentanenitrile
CID 59112876
2-Methanesulfonyl-3-oxobutanenitrile
CID 115281543
2-Ethylsulfonyl-3-oxobutanenitrile
CID 121343200
2-Methylsulfonylacetyl cyanide
CID 166769140
2-Methyl-4-methylsulfonyl-3-oxobutanenitrile
CID 64017899
4-Methanesulfonyl-3-oxobutanenitrile
CID 64018308
2-Methanesulfonyl-3-oxopentanenitrile
CID 80113800
2-(2-Oxopropylsulfonyl)acetonitrile
CID 82180984
3-(2-Oxopropylsulfonyl)propanenitrile
CID 82181566
2-(3-Oxobutylsulfonyl)acetonitrile
CID 82531516
2-(3-Oxobutan-2-ylsulfonyl)acetonitrile
CID 82531534
4-(3-Oxobutylsulfonyl)butanenitrile
CID 82531592

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxopropylsulfonyl)butanenitrile?
The IUPAC name of 4-(2-oxopropylsulfonyl)butanenitrile (CID 82183186) is 4-(2-oxopropylsulfonyl)butanenitrile.
What is the SMILES notation for 4-(2-oxopropylsulfonyl)butanenitrile?
The canonical SMILES for 4-(2-oxopropylsulfonyl)butanenitrile is CC(=O)CS(=O)(=O)CCCC#N.
What is the InChIKey of 4-(2-oxopropylsulfonyl)butanenitrile?
The InChIKey is COIJRFFKTFHHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-7(9)6-12(10,11)5-3-2-4-8/h2-3,5-6H2,1H3.
What are the key properties of 4-(2-oxopropylsulfonyl)butanenitrile?
4-(2-oxopropylsulfonyl)butanenitrile has a molecular weight of 189.24 g/mol, XLogP of 0.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxopropylsulfonyl)butanenitrile is sourced from PubChem (CID 82183186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).