chempirical

1-Octanethiol

C8H18SCAS 111-88-6146.29 g/mol

Open in Covalent MOL file
SH
Thiol

Properties

Molecular formula
C8H18S
Molar mass
146.29 g/mol
Exact mass
146.1129 Da
Density
0.8433 g/mL (at 20 °C)
Melting point
−49.2 °C
Boiling point
86 °C (at 15 Torr)
logP
3.28Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
6

Identifiers

CAS number
111-88-6
SMILES
CCCCCCCCS
InChIKey
KZCOBXFFBQJQHH-UHFFFAOYSA-N
InChI
InChI=1S/C8H18S/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3

Weigh it out

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

Names and synonyms

12 names
  • Octyl mercaptan
  • n-Octyl mercaptan
  • 1-Mercaptooctane
  • n-Octanethiol
  • Octylthiol
  • 1-Octylthiol
  • n-Octylthiol
  • 1-Octyl mercaptan
  • NSC 151955
  • NSC 41903
  • Thiokalcol 08
  • O 0025

Work with 1-Octanethiol

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

1-Hexanethiol111-31-9100 % similar 1-Dodecanethiol112-55-0100 % similar 1-Decanethiol143-10-2100 % similar 1-Nonanethiol1455-21-6100 % similar 1-Heptanethiol1639-09-4100 % similar 1-Tetradecanethiol2079-95-0100 % similar 1-Octadecanethiol2885-00-9100 % similar Hexadecanethiol2917-26-2100 % similar

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

Same formula

tert-Butyl sulfide107-47-1 Dibutyl sulfide544-40-1 2-Ethyl-1-hexanethiol7341-17-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia