1-Naphthalenemethyl isothiocyanate

C12H9NSCAS 17112-82-2199.27 g/mol

Open in Covalent MOL file
NS
Isothiocyanate

Properties

Molecular formula
C12H9NS
Molar mass
199.27 g/mol
Exact mass
199.0456 Da
logP
3.44Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

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
17112-82-2
SMILES
C1=CC=C2C(=C1)C=CC=C2CN=C=S
InChIKey
JJMDUNWYBZCIKZ-UHFFFAOYSA-N
InChI
InChI=1S/C12H9NS/c14-9-13-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8H2

Weigh it out

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

Work with 1-Naphthalenemethyl 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

1-Chloro-2-(isothiocyanatomethyl)benzene18967-44-761 % similar 2-Fluorobenzyl isothiocyanate64382-80-556 % similar 1,2-Di(alpha-naphthyl)ethane15374-45-550 % similar 1-Naphthyl isothiocyanate551-06-450 % similar Benzyl isothiocyanate622-78-650 % similar 1-Naphthaleneacetonitrile132-75-247 % similar 1-Ethylnaphthalene1127-76-045 % similar 1-Naphthalenemethanamine118-31-045 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Dibenzothiophenamine25288-76-0 2-Methylnaphtho[1,2-d]thiazole2682-45-3 2-Methylnaphtho[2,3-d]thiazole6957-25-1 2-Dibenzothiophenamine7428-91-3 Phenothiazine92-84-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook