chempirical

2-Methyl-1-propanethiol

C4H10SCAS 513-44-090.18 g/mol

Open in Covalent MOL file
SH
Thiol

Properties

Molecular formula
C4H10S
Molar mass
90.18 g/mol
Exact mass
90.0503 Da
Density
0.8338 g/mL (at 20 °C)
Melting point
below −70 °C
Boiling point
88.5 °C
logP
1.57Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
513-44-0
SMILES
CC(C)CS
InChIKey
BDFAOUQQXJIZDG-UHFFFAOYSA-N
InChI
InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3

Weigh it out

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

Names and synonyms

6 names
  • 1-Propanethiol, 2-methyl-
  • Isobutyl mercaptan
  • 1-Isobutanethiol
  • Isobutyl thiol
  • NSC 203271
  • 2-Methylpropyl mercaptan

Work with 2-Methyl-1-propanethiol

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-Methyl-1-butanethiol541-31-144 % similar 1,2-Propanedithiol814-67-544 % similar 2,4-Dimethylpentane108-08-740 % similar 2-Methyl-1-butanethiol1878-18-840 % similar 2,5-Dimethylhexane592-13-240 % similar Bis(3-methylbutyl) disulfide2051-04-937 % similar 2,7-Dimethyloctane1072-16-835 % similar Isopentane78-78-435 % similar

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

Same formula

1-Butanethiol109-79-5 Diethyl sulfide352-93-2 Methyl propyl sulfide3877-15-4 2-Butanethiol513-53-1 tert-Butylthiol75-66-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook