chempirical

Tropeolin

C8H7NSCAS 3012-37-1149.21 g/mol

Open in Covalent MOL file
NS
NitrileSulfide

Properties

Molecular formula
C8H7NS
Molar mass
149.21 g/mol
Exact mass
149.0299 Da
Melting point
43 °C
Boiling point
232 °C
logP
2.40Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
3012-37-1
SMILES
N#CSCc1ccccc1
InChIKey
ABNDFSOIUFLJAH-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2

Weigh it out

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

Names and synonyms

8 names
  • Thiocyanic acid, phenylmethyl ester
  • Thiocyanic acid, benzyl ester
  • Benzyl thiocyanate
  • Solvat 14
  • α-Thiocyanatotoluene
  • NSC 130266
  • NSC 1729
  • (Thiocyanatomethyl)benzene

Work with Tropeolin

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

Dibenzyl disulfide150-60-752 % similar Dibenzyl sulfide538-74-952 % similar (4-Nitrophenyl)methyl thiocyanate13287-49-552 % similar Benzyl methyl sulfide766-92-746 % similar Benzyl phenyl sulfide831-91-446 % similar Benzyl methyl disulfide699-10-543 % similar Bibenzyl103-29-741 % similar Benzenepropanenitrile645-59-041 % similar

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

Same formula

2-Methylbenzothiazole120-75-2 2-(Phenylthio)acetonitrile5219-61-4 2-Methylphenyl isothiocyanate614-69-7 3-Methylphenyl isothiocyanate621-30-7 P-Tolyl isothiocyanate622-59-3 Benzyl isothiocyanate622-78-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook