Basic information
- CAS
63906-51-4- Standard SMILES
N#CSCC(=O)OCC1CC2C=CC1C2- InChIKey
MYKKEGXYJSCJEZ-UHFFFAOYSA-N- Molecular formula
- C11H13NO2S
- Average molar mass
- 223.29 g/mol
- Monoisotopic mass
- 223.06669983
Names & identifiers
- Preferred name
- Thiocyanatoacetate bicyclo(2.2.1)hept-5-en-2-ylmethyl ester
- IUPAC
- 2-bicyclo[2.2.1]hept-5-enylmethyl 2-thiocyanatoacetate
- English name
- Thiocyanatoacetic acid bicyclo[2.2.1]hept-5-en-2-ylmethyl ester
- Molecular formula
- C11H13NO2S
- Molecular weight
- 223.29
Names & synonyms
63906-51-4BRN 3316951Thiocyanatoacetate bicyclo(2.2.1)hept-5-en-2-ylmethyl ester2,5-Endomethylen-delta(sup 3)-tetrahydrobenzylthiokyanoacetat [Czech]ACETIC ACID, THIOCYANATO-, BICYCLO(2.2.1)HEPT-5-EN-2-YLMETHYL ESTER4-06-00-00358 (Beilstein Handbook Reference)DTXSID309809422,5-Endomethylen-delta(sup 3)-tetrahydrobenzylthiokyanoacetatThiocyanatoacetic acid bicyclo[2.2.1]hept-5-en-2-ylmethyl esterDB-309415(Bicyclo[2.2.1]hept-5-en-2-yl)methyl (thiocyanato)acetateAcetic acid, thiocyanato-, bicyclo[2.2.1]hept-5-en-2-ylmethyl ester, endo- (9CI)
Database identifiers
- CAS
63906-51-4- PubChem CID
- 45161
- DTXSID
DTXSID30980942- Nikkaji
- J86.289D
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 75.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 331
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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