Basic information
- CAS
20285-28-3- Standard SMILES
CC1(C)C2CCC1(C)C(OC(=O)CSC#N)C2- InChIKey
IXEVGHXRXDBAOB-UHFFFAOYSA-N- Molecular formula
- C13H19NO2S
- Average molar mass
- 253.36 g/mol
- Monoisotopic mass
- 253.11365002
Overview
thanite has been reported in Illicium verum with data available.
Names & identifiers
- Preferred name
- 1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl (cyanothio)acetate
- IUPAC
- (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-thiocyanatoacetate
- English name
- isobornyl thiocyanoacetate
- Molecular formula
- C13H19NO2S
- Molecular weight
- 253.36
Names & synonyms
20285-28-3SCHEMBL7905301,7,7-Trimethylbicyclo[2.2.1]hept-2-yl (cyanosulfanyl)acetate #IXEVGHXRXDBAOB-UHFFFAOYSA-N1,7,7-trimethylbicyclo[2.2.1]hept-2-yl (cyanothio)acetateAcetic acid, thiocyanato-, 1,7,7-trimethylbicyclo(2.2.1)hept-2-yl esterAcetic acid, 2-thiocyanato-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester
Database identifiers
- CAS
20285-28-3- PubChem CID
- 8267
- Nikkaji
- J3.035.835J
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 75.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 384
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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