Basic information
- CAS
89469-51-2- Standard SMILES
COc1cc(CSC)ccc1C(=O)O- InChIKey
KBGFMGUSOQTRQA-UHFFFAOYSA-N- Molecular formula
- C10H12O3S
- Average molar mass
- 212.27 g/mol
- Monoisotopic mass
- 212.05071541
Names & identifiers
- Preferred name
- 2-Methoxy-4-[(methylsulfanyl)methyl]benzoic acid
- IUPAC
- 2-methoxy-4-(methylsulfanylmethyl)benzoic acid
Names & synonyms
89469-51-22-methoxy-4-((methylthio)methyl)benzoic acid2-Methoxy-4-[(methylsulfanyl)methyl]benzoic acidSCHEMBL10744545DTXSID90603261KBGFMGUSOQTRQA-UHFFFAOYSA-N2-methoxy-4-methylthiomethyl-benzoic acid
Database identifiers
- CAS
89469-51-2- PubChem CID
- 20184572
- DTXSID
DTXSID90603261
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 71.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 196
Related reactions
4 records
Compound notes
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