chempirical

3-Methylthiohexanal

C7H14OSCAS 38433-74-8146.25 g/mol

Open in Covalent MOL file
OS
AldehydeSulfide

Properties

Molecular formula
C7H14OS
Molar mass
146.25 g/mol
Exact mass
146.0765 Da
Density
0.967–0.968 g/mL
Boiling point
81 °C
logP
2.11Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
5

Hazards

Warning
Irritant (GHS07)

Aggregated from 90 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264+P265, P280, P305+P351+P338, P337+P317

Identifiers

CAS number
38433-74-8
SMILES
CCCC(CC=O)SC
InChIKey
VIVJHDGDCOQORO-UHFFFAOYSA-N
InChI
InChI=1S/C7H14OS/c1-3-4-7(9-2)5-6-8/h6-7H,3-5H2,1-2H3

Weigh it out

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

Names and synonyms

2 names
  • 3-(Methylthio)hexanal
  • Hexanal, 3-(methylthio)-

Work with 3-Methylthiohexanal

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-(Methylthio)-1-hexanol51755-66-948 % similar 3-(Methylthio)butanal16630-52-747 % similar 3-(Methylthio)hexyl acetate51755-85-242 % similar Butyraldehyde123-72-836 % similar Isovaleraldehyde590-86-334 % similar 3-Methylpentanedial6280-15-534 % similar 2-Methylpentaldehyde123-15-934 % similar Pentanal110-62-333 % similar

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

Same formula

4-(Methylthio)-4-methyl-2-pentanone23550-40-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook