Basic information
- CAS
72462-81-8- Standard SMILES
Cc1cc(C)c(C)c(SCC(=O)O)c1C- InChIKey
ZNFABVSTVBKSLB-UHFFFAOYSA-N- Molecular formula
- C12H16O2S
- Average molar mass
- 224.32 g/mol
- Monoisotopic mass
- 224.08710092
Names & identifiers
- Preferred name
- Acetic acid, ((2,3,5,6-tetramethylphenyl)thio)-
- IUPAC
- 2-(2,3,5,6-tetramethylphenyl)sulfanylacetic acid
Names & synonyms
BRN 245532672462-81-8ACETIC ACID, ((2,3,5,6-TETRAMETHYLPHENYL)THIO)-((2,3,5,6-Tetramethylphenyl)thio)acetic acidDTXSID80222763RefChem:315878DTXCID10145254[(2,3,5,6-tetramethylphenyl)sulfanyl]acetic acid
Database identifiers
- CAS
72462-81-8- PubChem CID
- 51585
- DTXSID
DTXSID80222763- Nikkaji
- J86.286J
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 216
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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