2-methyl-3-oxobutanethioate

C5H7O2S- — CID 22568353

IUPAC2-methyl-3-oxobutanethioate
SMILESCC(=O)C(C)C(=O)[S-]
InChIInChI=1S/C5H8O2S/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8)/p-1
InChIKeyCMNIWMBJUDZOQC-UHFFFAOYSA-M
MW131.18 g/mol
LogP0.28
Rot. Bonds2

About 2-methyl-3-oxobutanethioate

2-methyl-3-oxobutanethioate (PubChem CID 22568353) has the molecular formula C5H7O2S- and a molecular weight of 131.18 g/mol. Its IUPAC name is 2-methyl-3-oxobutanethioate.

Molecular Properties

Compound Name2-methyl-3-oxobutanethioate
PubChem CID22568353
Molecular FormulaC5H7O2S-
Molecular Weight131.18 g/mol
Exact Mass131.02
IUPAC Name2-methyl-3-oxobutanethioate
SMILESCC(=O)C(C)C(=O)[S-]
InChIInChI=1S/C5H8O2S/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8)/p-1
InChIKeyCMNIWMBJUDZOQC-UHFFFAOYSA-M
XLogP0.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze 2-methyl-3-oxobutanethioate 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

(2S)-2-methyl-3-oxobutanoyl chloride
CID 102579791
sodium 2-methyl-3-oxobutanoate
CID 23705742
S-(2-methyl-3-oxobutanoyl) 2-methyl-3-oxobutanethioate
CID 159256946
carbanylium;methane;2-methyl-3-oxobutanoate
CID 157226748
dialuminum;tris(2-methyl-3-oxobutanoate);tris(propan-2-olate)
CID 22382793
barium(2+);ethanethioate
CID 10469325
3-iodo-4-methylpentan-2-one
CID 13331258
[(2S)-3-oxo(313C)butan-2-yl](15N)azanium
CID 167635935
lithium;hydride;3-methylbutan-2-one
CID 173095274
(3R)-3-fluorobutan-2-one
CID 638120
(4Z)-4-(dimethylhydrazinylidene)-3-methylpentan-2-one
CID 91999176
(4E)-4-(dimethylhydrazinylidene)-3-methylpentan-2-one
CID 15094188

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxobutanethioate?
The IUPAC name of 2-methyl-3-oxobutanethioate (CID 22568353) is 2-methyl-3-oxobutanethioate.
What is the SMILES notation for 2-methyl-3-oxobutanethioate?
The canonical SMILES for 2-methyl-3-oxobutanethioate is CC(=O)C(C)C(=O)[S-].
What is the InChIKey of 2-methyl-3-oxobutanethioate?
The InChIKey is CMNIWMBJUDZOQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8O2S/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8)/p-1.
What are the key properties of 2-methyl-3-oxobutanethioate?
2-methyl-3-oxobutanethioate has a molecular weight of 131.18 g/mol, XLogP of 0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxobutanethioate is sourced from PubChem (CID 22568353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).