2-methylsulfonyl-3-oxobutanenitrile

C5H7NO3S — CID 115281543

IUPAC2-methylsulfonyl-3-oxobutanenitrile
SMILESCC(=O)C(C#N)S(C)(=O)=O
InChIInChI=1S/C5H7NO3S/c1-4(7)5(3-6)10(2,8)9/h5H,1-2H3
InChIKeyHXNHBQUBPNVTQO-UHFFFAOYSA-N
MW161.18 g/mol
LogP-0.49
Rot. Bonds2

About 2-methylsulfonyl-3-oxobutanenitrile

2-methylsulfonyl-3-oxobutanenitrile (PubChem CID 115281543) has the molecular formula C5H7NO3S and a molecular weight of 161.18 g/mol. Its IUPAC name is 2-methylsulfonyl-3-oxobutanenitrile.

Molecular Properties

Compound Name2-methylsulfonyl-3-oxobutanenitrile
PubChem CID115281543
Molecular FormulaC5H7NO3S
Molecular Weight161.18 g/mol
Exact Mass161.01
IUPAC Name2-methylsulfonyl-3-oxobutanenitrile
SMILESCC(=O)C(C#N)S(C)(=O)=O
InChIInChI=1S/C5H7NO3S/c1-4(7)5(3-6)10(2,8)9/h5H,1-2H3
InChIKeyHXNHBQUBPNVTQO-UHFFFAOYSA-N
XLogP-0.49
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.18
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-3-oxobutanenitrile?
The IUPAC name of 2-methylsulfonyl-3-oxobutanenitrile (CID 115281543) is 2-methylsulfonyl-3-oxobutanenitrile.
What is the SMILES notation for 2-methylsulfonyl-3-oxobutanenitrile?
The canonical SMILES for 2-methylsulfonyl-3-oxobutanenitrile is CC(=O)C(C#N)S(C)(=O)=O.
What is the InChIKey of 2-methylsulfonyl-3-oxobutanenitrile?
The InChIKey is HXNHBQUBPNVTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3S/c1-4(7)5(3-6)10(2,8)9/h5H,1-2H3.
What are the key properties of 2-methylsulfonyl-3-oxobutanenitrile?
2-methylsulfonyl-3-oxobutanenitrile has a molecular weight of 161.18 g/mol, XLogP of -0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-3-oxobutanenitrile is sourced from PubChem (CID 115281543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).