2-(3-oxobutan-2-ylsulfonyl)acetonitrile

C6H9NO3S — CID 82531534

IUPAC2-(3-oxobutan-2-ylsulfonyl)acetonitrile
SMILESCC(=O)C(C)S(=O)(=O)CC#N
InChIInChI=1S/C6H9NO3S/c1-5(8)6(2)11(9,10)4-3-7/h6H,4H2,1-2H3
InChIKeyNZURLYQUDHIAAJ-UHFFFAOYSA-N
MW175.21 g/mol
LogP-0.10
Rot. Bonds3

About 2-(3-oxobutan-2-ylsulfonyl)acetonitrile

2-(3-oxobutan-2-ylsulfonyl)acetonitrile (PubChem CID 82531534) has the molecular formula C6H9NO3S and a molecular weight of 175.21 g/mol. Its IUPAC name is 2-(3-oxobutan-2-ylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2-(3-oxobutan-2-ylsulfonyl)acetonitrile
PubChem CID82531534
Molecular FormulaC6H9NO3S
Molecular Weight175.21 g/mol
Exact Mass175.03
IUPAC Name2-(3-oxobutan-2-ylsulfonyl)acetonitrile
SMILESCC(=O)C(C)S(=O)(=O)CC#N
InChIInChI=1S/C6H9NO3S/c1-5(8)6(2)11(9,10)4-3-7/h6H,4H2,1-2H3
InChIKeyNZURLYQUDHIAAJ-UHFFFAOYSA-N
XLogP-0.10
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxobutan-2-ylsulfonyl)acetonitrile?
The IUPAC name of 2-(3-oxobutan-2-ylsulfonyl)acetonitrile (CID 82531534) is 2-(3-oxobutan-2-ylsulfonyl)acetonitrile.
What is the SMILES notation for 2-(3-oxobutan-2-ylsulfonyl)acetonitrile?
The canonical SMILES for 2-(3-oxobutan-2-ylsulfonyl)acetonitrile is CC(=O)C(C)S(=O)(=O)CC#N.
What is the InChIKey of 2-(3-oxobutan-2-ylsulfonyl)acetonitrile?
The InChIKey is NZURLYQUDHIAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3S/c1-5(8)6(2)11(9,10)4-3-7/h6H,4H2,1-2H3.
What are the key properties of 2-(3-oxobutan-2-ylsulfonyl)acetonitrile?
2-(3-oxobutan-2-ylsulfonyl)acetonitrile has a molecular weight of 175.21 g/mol, XLogP of -0.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxobutan-2-ylsulfonyl)acetonitrile is sourced from PubChem (CID 82531534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).