3-Mercapto-2-methylpentanal

C₆H₁₂OSCAS 227456-28-2132.22 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₆H₁₂OS
Molar mass: 132.22 g/mol
Exact mass: 132.0609 Da
logP: 1.53Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 3

Identifiers

CAS number

227456-28-2

SMILES

CCC(S)C(C)C=O

InChIKey

FSAGSGCELJTQFN-UHFFFAOYSA-N

InChI

InChI=1S/C6H12OS/c1-3-6(8)5(2)4-7/h4-6,8H,3H2,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names

Pentanal, 3-mercapto-2-methyl-
2-Methyl-3-sulfanylpentanal

Work with 3-Mercapto-2-methylpentanal

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,3-Dimethylpentanal32749-94-356 % similar 2-Methylbutanal96-17-344 % similar 2-Ethylbutanal97-96-142 % similar 3-Mercapto-2-methylpentan-1-ol227456-27-139 % similar 2-Ethylhexanal123-05-733 % similar 2-Butanethiol513-53-133 % similar (±)-2-Methylpentanal123-15-932 % similar Isobutyraldehyde78-84-231 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Mercapto-4-methyl-2-pentanone19872-52-7 S-Methyl 3-methylbutanethioate23747-45-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook