BENZOIC ACID, o-(ETHYLTHIO)-, 3-(DIETHYLAMINO)PROPYL ESTER
Basic information
- CAS
67049-43-8- Standard SMILES
CCSc1ccccc1C(=O)OCCCN(CC)CC- InChIKey
AXKUWGGIGQOVHI-UHFFFAOYSA-N- Molecular formula
- C16H25NO2S
- Average molar mass
- 295.4 g/mol
- Monoisotopic mass
- 295.16060021
Names & identifiers
- Preferred name
- BENZOIC ACID, o-(ETHYLTHIO)-, 3-(DIETHYLAMINO)PROPYL ESTER
- IUPAC
- 3-(diethylamino)propyl 2-ethylsulfanylbenzoate
- English name
- 3-(Diethylamino)propyl=o-(ethylthio)benzoate
- Molecular formula
- C16H25NO2S
- Molecular weight
- 295.44
Names & synonyms
BENZOIC ACID, o-(ETHYLTHIO)-, 3-(DIETHYLAMINO)PROPYL ESTER67049-43-8BRN 3308610o-(Ethylthio)benzoic acid 3-(diethylamino)propyl estergamma-Diethylaminopropyl o-ethylthiobenzoate3-(diethylamino)propyl 2-(ethylsulfanyl)benzoateDTXSID302173263-(Diethylamino)propyl=o-(ethylthio)benzoateBenzoic acid, 2-(ethylthio)-, 3-(diethylamino)propyl ester2-ethylsulfanyl-benzoic acid-(3-diethylamino-propyl ester)
Database identifiers
- CAS
67049-43-8- PubChem CID
- 49057
- DTXSID
DTXSID30217326- Nikkaji
- J83.406H
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 54.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 10
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 269
Physicochemical properties
- Boiling point
- 401.1 · 401.1±30.0 °C(Predicted)
- Density
- 1.06 · 1.06±0.1 g/cm3(Predicted)
- pka
- 10.02 · 10.02±0.25(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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