3-{2-[(4-Chlorophenyl)sulfanyl]pyridin-3-yl}prop-2-enoic acid
Basic information
- CAS
551921-80-3- Standard SMILES
O=C(O)C=Cc1cccnc1Sc1ccc(Cl)cc1- InChIKey
YMZUAQVYYHUYQJ-UHFFFAOYSA-N- Molecular formula
- C14H10ClNO2S
- Average molar mass
- 291.8 g/mol
Names & identifiers
- Preferred name
- 3-{2-[(4-Chlorophenyl)sulfanyl]pyridin-3-yl}prop-2-enoic acid
- IUPAC
- 3-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]prop-2-enoic acid
- English name
- (E)-3-(2-[(4-Chlorophenyl)sulfanyl]-3-pyridinyl)-2-propenoic acid
- Molecular formula
- C14H10ClNO2S
- Molecular weight
- 291.75
Names & synonyms
3-{2-[(4-chlorophenyl)sulfanyl]pyridin-3-yl}prop-2-enoic acidAKOS0302454512-Propenoic acid, 3-[2-[(4-chlorophenyl)thio]-3-pyridinyl]-(E)-3-(2-[(4-Chlorophenyl)sulfanyl]-3-pyridinyl)-2-propenoic acid(2E)-3-{2-[(4-chlorophenyl)sulfanyl]pyridin-3-yl}prop-2-enoic acid
Database identifiers
- CAS
551921-80-3
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 75.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 329
Physicochemical properties
- Boiling point
- 466.9 · 466.9±45.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- pka
- 3.41 · 3.41±0.10(Predicted)
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Compound notes
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