2-methyl-3-oxobutane-1-sulfonic acid

C5H10O4S — CID 174550329

IUPAC2-methyl-3-oxobutane-1-sulfonic acid
SMILESCC(=O)C(C)CS(=O)(=O)O
InChIInChI=1S/C5H10O4S/c1-4(5(2)6)3-10(7,8)9/h4H,3H2,1-2H3,(H,7,8,9)
InChIKeyJNRLSUKGBNCIRO-UHFFFAOYSA-N
MW166.20 g/mol
LogP0.10
Rot. Bonds3

About 2-methyl-3-oxobutane-1-sulfonic acid

2-methyl-3-oxobutane-1-sulfonic acid (PubChem CID 174550329) has the molecular formula C5H10O4S and a molecular weight of 166.20 g/mol. Its IUPAC name is 2-methyl-3-oxobutane-1-sulfonic acid.

Molecular Properties

Compound Name2-methyl-3-oxobutane-1-sulfonic acid
PubChem CID174550329
Molecular FormulaC5H10O4S
Molecular Weight166.20 g/mol
Exact Mass166.03
IUPAC Name2-methyl-3-oxobutane-1-sulfonic acid
SMILESCC(=O)C(C)CS(=O)(=O)O
InChIInChI=1S/C5H10O4S/c1-4(5(2)6)3-10(7,8)9/h4H,3H2,1-2H3,(H,7,8,9)
InChIKeyJNRLSUKGBNCIRO-UHFFFAOYSA-N
XLogP0.10
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-methyl-3-oxobutane-1-sulfonic acid 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

(2R)-2-methyl-3-[(2-methyl-4-oxopentan-3-yl)amino]-3-oxopropane-1-sulfonic acid
CID 163496429
ethane;2-(methylamino)-3-oxobutane-1-sulfonic acid
CID 176694911
3-methyl-2-methylidene-4-sulfobutanoic acid
CID 57049817
3-carbamoyl-2-methylbut-3-ene-1-sulfonic acid
CID 87443837
acetic acid;methanamine;2-methylpropane-1-sulfonic acid
CID 174998027
5-methyl-6-oxoheptane-2-sulfonic acid
CID 164944783
2-sulfanylpropane-1-sulfonic acid
CID 14389616
CID 87204647
CID 87204647
methanamine;2-methylpropane-1-sulfonic acid
CID 172748561
(2S)-3-acetyloxy-2-methylpropane-1-sulfonic acid
CID 10241774
2,3-dimethyl-4-sulfobutanoic acid
CID 82254181
2-(1-sulfopropan-2-ylsulfonyloxymethoxysulfonyl)propane-1-sulfonic acid
CID 174681667

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxobutane-1-sulfonic acid?
The IUPAC name of 2-methyl-3-oxobutane-1-sulfonic acid (CID 174550329) is 2-methyl-3-oxobutane-1-sulfonic acid.
What is the SMILES notation for 2-methyl-3-oxobutane-1-sulfonic acid?
The canonical SMILES for 2-methyl-3-oxobutane-1-sulfonic acid is CC(=O)C(C)CS(=O)(=O)O.
What is the InChIKey of 2-methyl-3-oxobutane-1-sulfonic acid?
The InChIKey is JNRLSUKGBNCIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4S/c1-4(5(2)6)3-10(7,8)9/h4H,3H2,1-2H3,(H,7,8,9).
What are the key properties of 2-methyl-3-oxobutane-1-sulfonic acid?
2-methyl-3-oxobutane-1-sulfonic acid has a molecular weight of 166.20 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxobutane-1-sulfonic acid is sourced from PubChem (CID 174550329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).