Basic information
- CAS
30831-68-6- Standard SMILES
C=CCSC1C=Cc2ccccc2N1C(=O)OCC- InChIKey
AMQWHQDWXBBPKJ-UHFFFAOYSA-N- Molecular formula
- C15H17NO2S
- Average molar mass
- 275.4 g/mol
- Monoisotopic mass
- 275.09799996
Names & identifiers
- Preferred name
- 1(2H)-Quinolinecarboxylic acid, 2-allylthio-, ethyl ester
- IUPAC
- ethyl 2-prop-2-enylsulfanyl-2H-quinoline-1-carboxylate
- English name
- 2-(Allylthio)-1(2H)-quinolinecarboxylic acid ethyl ester
- Molecular formula
- C15H17NO2S
- Molecular weight
- 275.37
Names & synonyms
BRN 414501930831-68-62-Allylthio-1(2H)-quinolinecarboxylic acid, ethyl ester1(2H)-Quinolinecarboxylic acid, 2-allylthio-, ethyl esterRefChem:2116762-(Allylthio)-1(2H)-quinolinecarboxylic acid ethyl esterDTXSID50953032Ethyl 2-[(prop-2-en-1-yl)sulfanyl]quinoline-1(2H)-carboxylate1(2H)-Quinolinecarboxylic acid, 2-(2-propen-1-ylthio)-, ethyl ester
Database identifiers
- CAS
30831-68-6- PubChem CID
- 207808
- DTXSID
DTXSID50953032- Nikkaji
- J48.209I
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 54.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 356
Physicochemical properties
- Boiling point
- 404 · 404.0±45.0 °C(Predicted)
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- pka
- -1.21 · -1.21±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…