chempirical

1-Isothiocyanatooctane

C9H17NSCAS 4430-45-9171.30 g/mol

Open in Covalent MOL file
NS
Isothiocyanate

Properties

Molecular formula
C9H17NS
Molar mass
171.30 g/mol
Exact mass
171.1082 Da
Boiling point
123 °C (at 12 Torr)
logP
3.45Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
7

Identifiers

CAS number
4430-45-9
SMILES
CCCCCCCCN=C=S
InChIKey
YEZHGQZHWKJPCM-UHFFFAOYSA-N
InChI
InChI=1S/C9H17NS/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3

Weigh it out

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

Names and synonyms

5 names
  • Octane, 1-isothiocyanato-
  • Isothiocyanic acid, octyl ester
  • Octyl isothiocyanate
  • n-Octyl isothiocyanate
  • 1-Octyl isothiocyanate

Work with 1-Isothiocyanatooctane

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

Dodecyl isothiocyanate1072-32-8100 % similar 1-Isothiocyanatooctadecane2877-26-1100 % similar Hexyl isothiocyanate4404-45-9100 % similar Heptyl isothiocyanate4426-83-9100 % similar Pentyl isothiocyanate629-12-995 % similar Butyl isothiocyanate592-82-582 % similar 1,4-Diisothiocyanatobutane4430-51-767 % similar Propyl isothiocyanate628-30-865 % similar

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

Same formula

2-Isothiocyanato-2,4,4-trimethylpentane17701-76-7 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole65894-82-8 2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole65894-83-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook