3-Mercapto-2-methylpentanal

C6H12OSCAS 227456-28-2132.22 g/mol

Open in Covalent MOL file
SHO
AldehydeThiol

Properties

Molecular formula
C6H12OS
Molar mass
132.22 g/mol
Exact mass
132.0609 Da
Density
1.095–1.103 g/mL
logP
1.53Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
3

Hazards

Warning
Flammable (GHS02)

Aggregated from 88 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, P501

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 and density.

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-Methylpentaldehyde123-15-932 % 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