Basic information
- CAS
6966-13-8- Standard SMILES
O=C(O)CCCCC(=O)SCc1ccccc1- InChIKey
YEFWXMYQIDKTDE-UHFFFAOYSA-N- Molecular formula
- C13H16O3S
- Average molar mass
- 252.33 g/mol
- Monoisotopic mass
- 252.08201554
Names & identifiers
- Preferred name
- 6-(Benzylsulfanyl)-6-oxohexanoic acid
- IUPAC
- 6-benzylsulfanyl-6-oxohexanoic acid
Names & synonyms
6-(benzylsulfanyl)-6-oxohexanoic acid6966-13-8NSC18735SCHEMBL28219587DTXSID80280803NSC-18735
Database identifiers
- CAS
6966-13-8- PubChem CID
- 227271
- DTXSID
DTXSID80280803
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 79.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 247
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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