chempirical

Isobornyl thiocyanoacetate

C13H19NO2SCAS 115-31-1253.36 g/mol

Open in Covalent MOL file
OOSN
EsterNitrileSulfide

Properties

Molecular formula
C13H19NO2S
Molar mass
253.36 g/mol
Exact mass
253.1137 Da
Density
1.1465 g/mL (at 25 °C)
Boiling point
95 °C (at 0.06 Torr)
logP
2.96Crippen estimate
Polar surface area
50.1 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3
Stereocentres
S, S, Sin SMILES atom order

Identifiers

CAS number
115-31-1
SMILES
CC1(C)[C@H]2CC[C@]1(C)[C@@H](OC(=O)CSC#N)C2
InChIKey
IXEVGHXRXDBAOB-YFGZVMCONA-N
InChI
InChI=1/C13H19NO2S/c1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h9-10H,4-7H2,1-3H3/t9-,10-,13+/s2

Weigh it out

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

Names and synonyms

14 names · show all
  • Acetic acid, 2-thiocyanato-, (1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, rel-
  • Acetic acid, thiocyanato-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, exo-
  • Acetic acid, thiocyanato-, isobornyl ester
  • Acetic acid, thiocyanato-, (1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, rel-
  • Terpinyl thiocyanoacetate
  • Thanisol
  • Thiocyanatoacetic acid isobornyl ester
  • Thanite
  • Isobornyl thiocyanatoacetate
  • Bornate
  • Cidalon
  • SX 850
  • NSC 3552
  • ENT 92

Work with Isobornyl thiocyanoacetate

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

Isobornyl isovalerate7779-73-960 % similar Isobornyl acetate125-12-255 % similar (+)-Borneol acetate20347-65-355 % similar (-)-Bornyl acetate5655-61-855 % similar Bornyl acetate76-49-355 % similar Isobornyl acrylate5888-33-551 % similar Isobornyl methacrylate7534-94-350 % similar Isoborneol124-76-535 % similar

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

Same formula

N-Cyclohexyl-4-toluenesulfonamide80-30-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook