Basic information
- CAS
67032-51-3- Standard SMILES
CCCCSc1cccc(C(=O)OCCCN(CC)CC)c1- InChIKey
SHMGQGJDDDOXLY-UHFFFAOYSA-N- Molecular formula
- C18H29NO2S
- Average molar mass
- 323.5 g/mol
- Monoisotopic mass
- 323.19190034
Names & identifiers
- Preferred name
- Benzoic acid, m-(butylthio)-, 3-(diethylamino)propyl ester
- IUPAC
- 3-(diethylamino)propyl 3-butylsulfanylbenzoate
- English name
- 3-(Diethylamino)propyl=m-(butylthio)benzoate
- Molecular formula
- C18H29NO2S
- Molecular weight
- 323.49
Names & synonyms
BRN 3350507BENZOIC ACID, m-(BUTYLTHIO)-, 3-(DIETHYLAMINO)PROPYL ESTERgamma-Diethylaminopropyl m-butylthiobenzoatem-(Butylthio)benzoic acid 3-(diethylamino)propyl ester67032-51-3DTXSID202173153-10-00-00274 (Beilstein Handbook Reference)RefChem:327726DTXCID201398063-(diethylamino)propyl 3-(butylsulfanyl)benzoate3-(Diethylamino)propyl=m-(butylthio)benzoateBenzoic acid, 3-(butylthio)-, 3-(diethylamino)propyl ester
Database identifiers
- CAS
67032-51-3- PubChem CID
- 49044
- DTXSID
DTXSID20217315- Nikkaji
- J73.908A
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 54.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 12
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 295
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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