(3,3,5-Trimethylcyclohexyl) 2-thiocyanatoacetate
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Basic information
- CAS
6338-71-2- Standard SMILES
CC1CC(OC(=O)CSC#N)CC(C)(C)C1- InChIKey
QAMJSLWZOIZUIZ-UHFFFAOYSA-N- Molecular formula
- C12H19NO2S
- Average molar mass
- 241.35 g/mol
- Monoisotopic mass
- 241.11365002
Names & identifiers
- Preferred name
- (3,3,5-Trimethylcyclohexyl) 2-thiocyanatoacetate
- IUPAC
- (3,3,5-trimethylcyclohexyl) 2-thiocyanatoacetate
- English name
- (3,3,5-trimethylcyclohexyl) 2-thiocyanatoacetate
- Molecular formula
- C12H19NO2S
- Molecular weight
- 241.35
Names & synonyms
6338-71-2(3,3,5-trimethylcyclohexyl) 2-thiocyanatoacetateNSC40794DTXSID60285174NSC-407943,3,5-Trimethylcyclohexyl (thiocyanato)acetateAcetic acid, 2-thiocyanato-, 3,3,5-trimethylcyclohexyl ester
Database identifiers
- CAS
6338-71-2- PubChem CID
- 237375
- DTXSID
DTXSID60285174
Properties
Computed structural propertiesFilling in
- XLogP
- 3.9
- Topological polar surface area
- 75.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 305
Physicochemical properties
- Boiling point
- 134 · 134-138 °C(Press: 3 Torr)
- Density
- 1.09 · 1.09±0.1 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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