2-(2-oxopropylsulfonyl)acetonitrile

C5H7NO3S — CID 82180984

IUPAC2-(2-oxopropylsulfonyl)acetonitrile
SMILESCC(=O)CS(=O)(=O)CC#N
InChIInChI=1S/C5H7NO3S/c1-5(7)4-10(8,9)3-2-6/h3-4H2,1H3
InChIKeyIVTUZBGETIOEAH-UHFFFAOYSA-N
MW161.18 g/mol
LogP-0.49
Rot. Bonds3

About 2-(2-oxopropylsulfonyl)acetonitrile

2-(2-oxopropylsulfonyl)acetonitrile (PubChem CID 82180984) has the molecular formula C5H7NO3S and a molecular weight of 161.18 g/mol. Its IUPAC name is 2-(2-oxopropylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2-(2-oxopropylsulfonyl)acetonitrile
PubChem CID82180984
Molecular FormulaC5H7NO3S
Molecular Weight161.18 g/mol
Exact Mass161.01
IUPAC Name2-(2-oxopropylsulfonyl)acetonitrile
SMILESCC(=O)CS(=O)(=O)CC#N
InChIInChI=1S/C5H7NO3S/c1-5(7)4-10(8,9)3-2-6/h3-4H2,1H3
InChIKeyIVTUZBGETIOEAH-UHFFFAOYSA-N
XLogP-0.49
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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-(2-oxopropylsulfonyl)acetonitrile?
The IUPAC name of 2-(2-oxopropylsulfonyl)acetonitrile (CID 82180984) is 2-(2-oxopropylsulfonyl)acetonitrile.
What is the SMILES notation for 2-(2-oxopropylsulfonyl)acetonitrile?
The canonical SMILES for 2-(2-oxopropylsulfonyl)acetonitrile is CC(=O)CS(=O)(=O)CC#N.
What is the InChIKey of 2-(2-oxopropylsulfonyl)acetonitrile?
The InChIKey is IVTUZBGETIOEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3S/c1-5(7)4-10(8,9)3-2-6/h3-4H2,1H3.
What are the key properties of 2-(2-oxopropylsulfonyl)acetonitrile?
2-(2-oxopropylsulfonyl)acetonitrile has a molecular weight of 161.18 g/mol, XLogP of -0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopropylsulfonyl)acetonitrile is sourced from PubChem (CID 82180984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).