Basic information
- CAS
67031-79-2- Standard SMILES
CCCSc1ccccc1C(=O)OCCCN(CC)CC- InChIKey
NSYLWPKUALIHIS-UHFFFAOYSA-N- Molecular formula
- C17H27NO2S
- Average molar mass
- 309.5 g/mol
- Monoisotopic mass
- 309.17625028
Names & identifiers
- Preferred name
- BENZOIC ACID, o-(PROPYLTHIO)-, 3-(DIETHYLAMINO)PROPYL ESTER
- IUPAC
- 3-(diethylamino)propyl 2-propylsulfanylbenzoate
- English name
- 3-(Diethylamino)propyl=o-(propylthio)benzoate
- Molecular formula
- C17H27NO2S
- Molecular weight
- 309.47
Names & synonyms
BENZOIC ACID, o-(PROPYLTHIO)-, 3-(DIETHYLAMINO)PROPYL ESTER67031-79-2BRN 3325967o-(Propylthio)benzoic acid 3-(diethylamino)propyl estergamma-Diethylaminopropyl o-propylthiobenzoate3-(diethylamino)propyl 2-(propylsulfanyl)benzoateDTXSID102173043-(Diethylamino)propyl=o-(propylthio)benzoateBenzoic acid, 2-(propylthio)-, 3-(diethylamino)propyl ester
Database identifiers
- CAS
67031-79-2- PubChem CID
- 48940
- DTXSID
DTXSID10217304- Nikkaji
- J83.509I
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 54.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 11
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 282
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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