2-(2,4-dioxopentan-3-ylsulfonyl)acetonitrile

C7H9NO4S — CID 82531536

IUPAC2-(2,4-dioxopentan-3-ylsulfonyl)acetonitrile
SMILESCC(=O)C(C(C)=O)S(=O)(=O)CC#N
InChIInChI=1S/C7H9NO4S/c1-5(9)7(6(2)10)13(11,12)4-3-8/h7H,4H2,1-2H3
InChIKeyGIYFSZYPWGFVFS-UHFFFAOYSA-N
MW203.22 g/mol
LogP-0.53
Rot. Bonds4

About 2-(2,4-dioxopentan-3-ylsulfonyl)acetonitrile

2-(2,4-dioxopentan-3-ylsulfonyl)acetonitrile (PubChem CID 82531536) has the molecular formula C7H9NO4S and a molecular weight of 203.22 g/mol. Its IUPAC name is 2-(2,4-dioxopentan-3-ylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2-(2,4-dioxopentan-3-ylsulfonyl)acetonitrile
PubChem CID82531536
Molecular FormulaC7H9NO4S
Molecular Weight203.22 g/mol
Exact Mass203.03
IUPAC Name2-(2,4-dioxopentan-3-ylsulfonyl)acetonitrile
SMILESCC(=O)C(C(C)=O)S(=O)(=O)CC#N
InChIInChI=1S/C7H9NO4S/c1-5(9)7(6(2)10)13(11,12)4-3-8/h7H,4H2,1-2H3
InChIKeyGIYFSZYPWGFVFS-UHFFFAOYSA-N
XLogP-0.53
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(2,4-dioxopentan-3-ylsulfonyl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 2-(cyanomethylsulfonyl)propanoate
CID 82531566
2-(2-cyanoethylsulfonyl)butanoic acid
CID 82531717
3-methylbutyl 2-(2-cyanoethylsulfonyl)propanoate
CID 82531705
potassium;hydride;3-oxobutanenitrile
CID 173335106
(2R)-2-(cyanomethylsulfonylamino)-3-methylbutanoic acid
CID 79013654
4-methyl-5-oxohexanenitrile
CID 11564477
methyl 3-(cyanomethylsulfonyl)propanoate
CID 43618193
4-(2-oxopropylsulfonyl)butanenitrile
CID 82183186
(2S,3R)-2-(cyanomethylsulfonylamino)-3-hydroxybutanoic acid
CID 104965161
2-(cyanomethylsulfonylmethylsulfonyl)acetonitrile
CID 14919868
3-(3-methylbutylsulfonyl)butan-2-one
CID 107767934
1-bromo-1-ethylsulfonylpropan-2-one
CID 102549562

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxopentan-3-ylsulfonyl)acetonitrile?
The IUPAC name of 2-(2,4-dioxopentan-3-ylsulfonyl)acetonitrile (CID 82531536) is 2-(2,4-dioxopentan-3-ylsulfonyl)acetonitrile.
What is the SMILES notation for 2-(2,4-dioxopentan-3-ylsulfonyl)acetonitrile?
The canonical SMILES for 2-(2,4-dioxopentan-3-ylsulfonyl)acetonitrile is CC(=O)C(C(C)=O)S(=O)(=O)CC#N.
What is the InChIKey of 2-(2,4-dioxopentan-3-ylsulfonyl)acetonitrile?
The InChIKey is GIYFSZYPWGFVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4S/c1-5(9)7(6(2)10)13(11,12)4-3-8/h7H,4H2,1-2H3.
What are the key properties of 2-(2,4-dioxopentan-3-ylsulfonyl)acetonitrile?
2-(2,4-dioxopentan-3-ylsulfonyl)acetonitrile has a molecular weight of 203.22 g/mol, XLogP of -0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxopentan-3-ylsulfonyl)acetonitrile is sourced from PubChem (CID 82531536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).