Thiogeraniol

C10H18SCAS 39067-80-6170.31 g/mol

Open in Covalent MOL file
SH
AlkeneThiol

Properties

Molecular formula
C10H18S
Molar mass
170.31 g/mol
Exact mass
170.1129 Da
Density
0.903–0.921 g/mL
logP
3.61Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
4
Double bonds
EE/Z, in SMILES order

Hazards

Warning
Flammable (GHS02)Irritant (GHS07)

Aggregated from 123 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P271, P272, P280, P302+P352, P303+P361+P353, P304+P340, P319, P321, P333+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number
39067-80-6
SMILES
CC(C)=CCC/C(C)=C/CS
InChIKey
FACAUSJJVBMWLV-JXMROGBWSA-N
InChI
InChI=1S/C10H18S/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+

Weigh it out

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

Names and synonyms

6 names
  • 2,6-Octadiene-1-thiol, 3,7-dimethyl-, (2E)-
  • 2,6-Octadiene-1-thiol, 3,7-dimethyl-, (E)-
  • (2E)-3,7-Dimethyl-2,6-octadiene-1-thiol
  • Geranyl mercaptan
  • (E)-3,7-Dimethylocta-2,6-dienylmercaptan
  • (E)-3,7-Dimethylocta-2,6-diene-1-thiol

Work with Thiogeraniol

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Squalene111-02-468 % similar Squalene7683-64-968 % similar Geranyl bromide6138-90-564 % similar Geraniol106-24-159 % similar Nerol106-25-259 % similar Geranyl chloride5389-87-759 % similar Prenylthiol5287-45-658 % similar Farnesol106-28-557 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Grapefruit mercaptan71159-90-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook