2-Methyl-1-butanethiol

C5H12SCAS 1878-18-8104.21 g/mol

Open in Covalent MOL file
SH
Thiol

Properties

Molecular formula
C5H12S
Molar mass
104.21 g/mol
Exact mass
104.0660 Da
Density
0.836 g/mL (at 20 °C)
Boiling point
116.5 °C
logP
1.96Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2

Hazards

Danger
Flammable (GHS02)Irritant (GHS07)

Aggregated from 1,446 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, P501

Identifiers

CAS number
1878-18-8
SMILES
CCC(C)CS
InChIKey
WGQKBCSACFQGQY-UHFFFAOYSA-N
InChI
InChI=1S/C5H12S/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3

Weigh it out

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

Names and synonyms

2 names
  • 1-Butanethiol, 2-methyl-
  • 1-Mercapto-2-methylbutane

Work with 2-Methyl-1-butanethiol

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-Methylpentane96-14-059 % similar 3,5-Dimethylheptane926-82-953 % similar 1-Bromo-2-methylbutane10422-35-245 % similar 2-Methyl-1-butanol137-32-645 % similar (S)-2-Methyl-1-butanol1565-80-645 % similar 1,2-Butanedithiol16128-68-045 % similar (S)-(+)-1-Iodo-2-methylbutane29394-58-945 % similar 2-Methyl-1-butanol34713-94-545 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Pentanethiol110-66-7 2-Methyl-2-butanethiol1679-09-0 3-Methyl-2-butanethiol2084-18-6 2-Pentanethiol2084-19-7 Ethyl propyl sulfide4110-50-3 3-Methyl-1-butanethiol541-31-1 Butyl methyl sulfide628-29-5

Elsewhere

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