2-Isothiocyanatoheptane

C₈H₁₅NSCAS 21663-51-4157.27 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₁₅NS
Molar mass: 157.27 g/mol
Exact mass: 157.0925 Da
logP: 3.06Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 5

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

21663-51-4

SMILES

CCCCCC(C)N=C=S

InChIKey

UPTLUDLHIIYPNC-UHFFFAOYSA-N

InChI

InChI=1S/C8H15NS/c1-3-4-5-6-8(2)9-7-10/h8H,3-6H2,1-2H3

Weigh it out

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

Names and synonyms

1 names

2-Heptyl isothiocyanate

Work with 2-Isothiocyanatoheptane

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

sec-Butyl isothiocyanate4426-79-355 % similar Pentyl isothiocyanate629-12-945 % similar Cyclopentyl isothiocyanate33522-03-145 % similar Dodecyl isothiocyanate1072-32-844 % similar 1-Isothiocyanatooctadecane2877-26-144 % similar Tetradecyl isothiocyanate3224-48-444 % similar Hexyl isothiocyanate4404-45-944 % similar 1-Isothiocyanatooctane4430-45-944 % similar

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

Same formula

Heptyl isothiocyanate4426-83-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook