Basic information
- CAS
18926-47-1- Standard SMILES
COc1cccc(CSCC(=O)O)c1- InChIKey
QMFCNAYBAHKUKR-UHFFFAOYSA-N- Molecular formula
- C10H12O3S
- Average molar mass
- 212.27 g/mol
- Monoisotopic mass
- 212.05071541
Names & identifiers
- Preferred name
- 2-[(3-Methoxyphenyl)methylsulfanyl]acetic acid
- IUPAC
- 2-[(3-methoxyphenyl)methylsulfanyl]acetic acid
Names & synonyms
18926-47-12-[(3-methoxyphenyl)methylsulfanyl]acetic acidNSC281803Aceticacid, 2-[[(3-methoxyphenyl)methyl]thio]-[(3-methoxybenzyl)thio]acetic acidNSC-281803[(3-methoxybenzyl)sulfanyl]acetic acid((3-methoxybenzyl)thio)acetic acid2-[(3-methoxyphenyl)methylthio]acetic acidNCIStruc1_000755NCIStruc2_000698SCHEMBL6788100
Show more names
CHEMBL14864983-methoxybenzylmercaptoacetic acidDTXSID30314283QMFCNAYBAHKUKR-UHFFFAOYSA-NCCG-37838NCGC00014638NCI281803SBB094667
Database identifiers
- CAS
18926-47-1- PubChem CID
- 323071
- DTXSID
DTXSID30314283- ChEMBL
CHEMBL1486498- Nikkaji
- J2.748.710F
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 71.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 184
Related reactions
5 records
Compound notes
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