Basic information
- CAS
67032-49-9- Standard SMILES
CCCCSc1cccc(C(=O)OCCN(CC)CC)c1- InChIKey
LIBWXHCXIMWBDC-UHFFFAOYSA-N- Molecular formula
- C17H27NO2S
- Average molar mass
- 309.5 g/mol
- Monoisotopic mass
- 309.17625028
Names & identifiers
- Preferred name
- Benzoic acid, m-(butylthio)-, 2-(diethylamino)ethyl ester
- IUPAC
- 2-(diethylamino)ethyl 3-butylsulfanylbenzoate
- English name
- 2-(Diethylamino)ethyl=m-(butylthio)benzoate
- Molecular formula
- C17H27NO2S
- Molecular weight
- 309.46678
Names & synonyms
BRN 3143462beta-Diethylaminoethyl m-butylthiobenzoateBENZOIC ACID, m-(BUTYLTHIO)-, 2-(DIETHYLAMINO)ETHYL ESTER67032-49-9m-(Butylthio)benzoic acid 2-(diethylamino)ethyl esterDTXSID002173133-10-00-00273 (Beilstein Handbook Reference)RefChem:327725DTXCID001398042-(diethylamino)ethyl 3-(butylsulfanyl)benzoate2-(Diethylamino)ethyl=m-(butylthio)benzoate
Database identifiers
- CAS
67032-49-9- PubChem CID
- 49042
- DTXSID
DTXSID00217313- Nikkaji
- J73.906E
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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