Basic information
- CAS
67032-50-2- Standard SMILES
CCCCSc1ccccc1C(=O)OCCN(CC)CC- InChIKey
JUEGEDPKPUYFST-UHFFFAOYSA-N- Molecular formula
- C17H27NO2S
- Average molar mass
- 309.5 g/mol
- Monoisotopic mass
- 309.17625028
Names & identifiers
- Preferred name
- Benzoic acid, o-(butylthio)-, 2-(diethylamino)ethyl ester
- IUPAC
- 2-(diethylamino)ethyl 2-butylsulfanylbenzoate
- English name
- 2-(Diethylamino)ethyl=o-(butylthio)benzoate
- Molecular formula
- C17H27NO2S
- Molecular weight
- 309.47
Names & synonyms
BRN 2653788beta-Diethylaminoethyl o-butylthiobenzoateBENZOIC ACID, o-(BUTYLTHIO)-, 2-(DIETHYLAMINO)ETHYL ESTER67032-50-2o-(Butylthio)benzoic acid 2-(diethylamino)ethyl esterDTXSID602173143-10-00-00230 (Beilstein Handbook Reference)RefChem:327762DTXCID601398052-(diethylamino)ethyl 2-(butylsulfanyl)benzoate2-(Diethylamino)ethyl=o-(butylthio)benzoateBenzoic acid, 2-(butylthio)-, 2-(diethylamino)ethyl ester
Database identifiers
- CAS
67032-50-2- PubChem CID
- 49043
- DTXSID
DTXSID60217314- Nikkaji
- J73.907C
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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