11-Benzylsulfanylundecanoic acid
Basic information
- CAS
4230-09-5- Standard SMILES
O=C(O)CCCCCCCCCCSCc1ccccc1- InChIKey
SVCWRQUTOZJFFP-UHFFFAOYSA-N- Molecular formula
- C18H28O2S
- Average molar mass
- 308.5 g/mol
- Monoisotopic mass
- 308.18100131
Names & identifiers
- Preferred name
- 11-Benzylsulfanylundecanoic acid
- IUPAC
- 11-benzylsulfanylundecanoic acid
Names & synonyms
4230-09-511-benzylsulfanylundecanoic acid11-(benzylsulfanyl)undecanoic acidUndecanoic acid,11-[(phenylmethyl)thio]-NSC23336SCHEMBL3938443DTXSID50281882NSC-23336DS-000381
Database identifiers
- CAS
4230-09-5- PubChem CID
- 229569
- DTXSID
DTXSID50281882
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 13
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 250
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Compound notes
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