Basic information
- CAS
67031-76-9- Standard SMILES
CCCSc1cccc(C(=O)OCCN(CC)CC)c1- InChIKey
QMVYJNVKAMKNIC-UHFFFAOYSA-N- Molecular formula
- C16H25NO2S
- Average molar mass
- 295.4 g/mol
- Monoisotopic mass
- 295.16060021
Names & identifiers
- Preferred name
- BENZOIC ACID, m-(PROPYLTHIO)-, 2-(DIETHYLAMINO)ETHYL ESTER
- IUPAC
- 2-(diethylamino)ethyl 3-propylsulfanylbenzoate
- English name
- 2-(Diethylamino)ethyl=m-(propylthio)benzoate
- Molecular formula
- C16H25NO2S
- Molecular weight
- 295.44
Names & synonyms
BENZOIC ACID, m-(PROPYLTHIO)-, 2-(DIETHYLAMINO)ETHYL ESTER67031-76-9BRN 3324390m-(Propylthio)benzoic acid 2-(diethylamino)ethyl esterbeta-Diethylaminoethyl m-propylthiobenzoate2-(diethylamino)ethyl 3-(propylsulfanyl)benzoateDTXSID302173012-(Diethylamino)ethyl=m-(propylthio)benzoateBenzoic acid, 3-(propylthio)-, 2-(diethylamino)ethyl ester
Database identifiers
- CAS
67031-76-9- PubChem CID
- 48937
- DTXSID
DTXSID30217301- Nikkaji
- J83.506D
Properties
Computed structural properties
- XLogP
- 4
- 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
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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