1-Isothiocyanatooctadecane

C19H37NSCAS 2877-26-1311.57 g/mol

Open in Covalent MOL file
NS
Isothiocyanate

Properties

Molecular formula
C19H37NS
Molar mass
311.57 g/mol
Exact mass
311.2647 Da
Density
0.8854 g/mL (at 20 °C)
Boiling point
140–142 °C
logP
7.35Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
17

Hazards

Warning
Irritant (GHS07)

Aggregated from the 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
2877-26-1
SMILES
CCCCCCCCCCCCCCCCCCN=C=S
InChIKey
VJIRSSFEIRFISD-UHFFFAOYSA-N
InChI
InChI=1S/C19H37NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21/h2-18H2,1H3

Weigh it out

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

Names and synonyms

3 names
  • Octadecane, 1-isothiocyanato-
  • Isothiocyanic acid, octadecyl ester
  • Octadecyl isothiocyanate

Work with 1-Isothiocyanatooctadecane

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

Dodecyl isothiocyanate1072-32-8100 % similar Tetradecyl isothiocyanate3224-48-4100 % similar Hexyl isothiocyanate4404-45-9100 % similar Heptyl isothiocyanate4426-83-9100 % similar 1-Isothiocyanatooctane4430-45-9100 % similar Pentyl isothiocyanate629-12-995 % similar Butyl isothiocyanate592-82-582 % similar 1,4-Diisothiocyanatobutane4430-51-767 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook