Pentyl isothiocyanate

C6H11NSCAS 629-12-9129.22 g/mol

Open in Covalent MOL file
NS
Isothiocyanate

Properties

Molecular formula
C6H11NS
Molar mass
129.22 g/mol
Exact mass
129.0612 Da
Boiling point
91–94 °C (at NaN Torr)
logP
2.28Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
4

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, P501

Identifiers

CAS number
629-12-9
SMILES
CCCCCN=C=S
InChIKey
SGHJUJBYMSVAJY-UHFFFAOYSA-N
InChI
InChI=1S/C6H11NS/c1-2-3-4-5-7-6-8/h2-5H2,1H3

Weigh it out

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

Names and synonyms

6 names
  • Pentane, 1-isothiocyanato-
  • Isothiocyanic acid, pentyl ester
  • 1-Isothiocyanatopentane
  • n-Pentyl isothiocyanate
  • Amyl isothiocyanate
  • 1-Pentyl isothiocyanate

Work with Pentyl isothiocyanate

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 isothiocyanate1072-32-895 % similar 1-Isothiocyanatooctadecane2877-26-195 % similar Tetradecyl isothiocyanate3224-48-495 % similar Hexyl isothiocyanate4404-45-995 % similar Heptyl isothiocyanate4426-83-995 % similar 1-Isothiocyanatooctane4430-45-995 % similar Butyl isothiocyanate592-82-586 % similar 1,4-Diisothiocyanatobutane4430-51-770 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Pentyl thiocyanate32446-40-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook