2-(3-Phenylprop-2-enylsulfanyl)pyridine-3-carboxylic acid
Basic information
- CAS
324779-96-6- Standard SMILES
O=C(O)c1cccnc1SCC=Cc1ccccc1- InChIKey
QJXFXWNDLUHFEU-UHFFFAOYSA-N- Molecular formula
- C15H13NO2S
- Average molar mass
- 271.3 g/mol
- Monoisotopic mass
- 271.06669983
Names & identifiers
- Preferred name
- 2-(3-Phenylprop-2-enylsulfanyl)pyridine-3-carboxylic acid
- IUPAC
- 2-(3-phenylprop-2-enylsulfanyl)pyridine-3-carboxylic acid
- English name
- CHEMBRDG-BB 5919697
- Molecular formula
- C15H13NO2S
- Molecular weight
- 271.34
Names & synonyms
AC1MECQZ2-(3-phenylprop-2-enylsulfanyl)pyridine-3-carboxylic acid2-cinnamylsulfanylpyridine-3-carboxylic AcidDTXSID70386904AKOS0302539112-[(3-PHENYLPROP-2-EN-1-YL)SULFANYL]PYRIDINE-3-CARBOXYLIC ACIDCHEMBRDG-BB 59196972-(Cinnamylthio)nicotinic acid2-([(2E)-3-PHENYLPROP-2-EN-1-YL]THIO)NICOTINIC ACID3-Pyridinecarboxylic acid, 2-[(3-phenyl-2-propen-1-yl)thio]-2-[(3-Phenyl-2-propen-1-yl)sulfanyl]-3-pyridinecarboxylic acid2-{[(2E)-3-phenylprop-2-en-1-yl]thio}nicotinic acid(SALTDATA: FREE)
Database identifiers
- CAS
324779-96-6- PubChem CID
- 2876355
- DTXSID
DTXSID70386904
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 75.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 313
Physicochemical properties
- Boiling point
- 464.844 · 464.844±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.291 · 1.291±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 1.547 · 1.547±0.36(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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