chempirical

Prenylthiol

C5H10SCAS 5287-45-6102.20 g/mol

Open in Covalent MOL file
SH
AlkeneThiol

Properties

Molecular formula
C5H10S
Molar mass
102.20 g/mol
Exact mass
102.0503 Da
Density
0.8987 g/mL (at 100 °C)
Boiling point
125–127 °C
logP
1.88Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

Warning
Flammable (GHS02)Irritant (GHS07)

Aggregated from 160 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number
5287-45-6
SMILES
CC(C)=CCS
InChIKey
GYDPOKGOQFTYGW-UHFFFAOYSA-N
InChI
InChI=1S/C5H10S/c1-5(2)3-4-6/h3,6H,4H2,1-2H3

Weigh it out

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Names and synonyms

6 names
  • 2-Butene-1-thiol, 3-methyl-
  • 3-Methyl-2-butene-1-thiol
  • Prenyl mercaptan
  • MBT
  • 3-Methyl-1-mercapto-2-butene
  • 3-Methyl-2-buten-1-thiol

Work with Prenylthiol

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

Thiogeraniol39067-80-658 % similar 2,7-Dimethyl-2,6-octadiene16736-42-850 % similar Prenyl bromide870-63-350 % similar 2-Methyl-2-pentene625-27-445 % similar 1-Chloro-3-methyl-2-butene503-60-643 % similar Prenol556-82-143 % similar β-Ocimene13877-91-340 % similar Squalene111-02-436 % similar

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

Same formula

Thiane1613-51-0 Cyclopentanethiol1679-07-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia