3-Methyl-1-butanethiol

C5H12SCAS 541-31-1104.21 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
0.8322 g/mL (at 20 °C)
Boiling point
120 °C
logP
1.96Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 1,422 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
541-31-1
SMILES
CC(C)CCS
InChIKey
GIJGXNFNUUFEGH-UHFFFAOYSA-N
InChI
InChI=1S/C5H12S/c1-5(2)3-4-6/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

11 names
  • 1-Butanethiol, 3-methyl-
  • iso-Amyl mercaptan
  • Isoamyl sulfhydrate
  • 2-Methyl-4-butanethiol
  • Isoamyl mercaptan
  • Isopentyl mercaptan
  • 3-Methylbutanethiol
  • 3-Methylbutyl mercaptan
  • Isopentylthiol
  • Isopentanethiol
  • 3-Methylbutan-1-thiol

Work with 3-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

2,5-Dimethylhexane592-13-253 % similar Bis(3-methylbutyl) disulfide2051-04-947 % similar 2,7-Dimethyloctane1072-16-847 % similar 2-Methyl-1-propanethiol513-44-044 % similar 2-Methylpentane107-83-542 % similar 1-Bromo-3-methylbutane107-82-440 % similar 1-Chloro-3-methylbutane107-84-640 % similar Isoamylamine107-85-740 % 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 2-Methyl-1-butanethiol1878-18-8 3-Methyl-2-butanethiol2084-18-6 2-Pentanethiol2084-19-7 Ethyl propyl sulfide4110-50-3 Butyl methyl sulfide628-29-5

Elsewhere

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