Isobornyl alpha-(methylthio)acetate
Basic information
- CAS
77069-64-8- Standard SMILES
CSCC(=O)OC1CC2CCC1(C)C2(C)C- InChIKey
HDUKQYPQUVZPGD-UHFFFAOYSA-N- Molecular formula
- C13H22O2S
- Average molar mass
- 242.38 g/mol
- Monoisotopic mass
- 242.13405111
Overview
metabolite of thanite in fish
Names & identifiers
- Preferred name
- Isobornyl alpha-(methylthio)acetate
- IUPAC
- (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylsulfanylacetate
- English name
- isobornyl alpha-(methylthio)acetate
- Molecular formula
- C13H22O2S
- Molecular weight
- 242.38
Names & synonyms
Isobornyl alpha-(methylthio)acetateIB Amta77069-64-8Acetic acid, (methylthio)-, 1,7,7-trimethylbicyclo(2.2.1)hept-2-yl ester, exo-RefChem:149054DTXSID70998344(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylsulfanylacetate1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl (methylsulfanyl)acetate(4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) 2-methylsulfanylacetateAcetic acid, (methylthio)-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, exo- (9CI)
Database identifiers
- CAS
77069-64-8- PubChem CID
- 173569
- DTXSID
DTXSID70998344
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 51.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 300
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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