(4-Pyridylthio)acetyl chloride
Basic information
- CAS
52998-13-7- Standard SMILES
O=C(Cl)CSc1ccncc1- InChIKey
IVRIXACFKSSWNB-UHFFFAOYSA-N- Molecular formula
- C7H6ClNOS
- Average molar mass
- 187.65 g/mol
- Monoisotopic mass
- 186.98586249
Names & identifiers
- Preferred name
- (4-Pyridylthio)acetyl chloride
- IUPAC
- 2-pyridin-4-ylsulfanylacetyl chloride
- English name
- 4-Pyridyl thioacetyl chloride
- Molecular formula
- C7H6ClNOS
- Molecular weight
- 187.65
Names & synonyms
(4-Pyridylthio)acetyl chloride52998-13-72-pyridin-4-ylsulfanylacetyl chloride4-Pyridylmercaptoacetyl chloride7K1IV3FNY8acetyl chloride, 2-(4-pyridinylthio)-UNII-7K1IV3FNY8SCHEMBL7421131DTXSID80865351EINECS 258-287-52-(Pyridin-4-ylthio)acetyl chloride[(Pyridin-4-yl)sulfanyl]acetyl chloride
Show more names
4-Pyridyl thioacetyl chloride(Pyridin-4-ylthio)acetic acid chloride
NS00089247
Database identifiers
- CAS
52998-13-7- PubChem CID
- 104376
- DTXSID
DTXSID80865351- UNII
- 7K1IV3FNY8
- EC Number
- 258-287-5
- Nikkaji
- J295.853H
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 55.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 136
Physicochemical properties
- Boiling point
- 279.5 · 279.5±20.0 °C(Predicted)
- Density
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- pka
- 4.35 · 4.35±0.26(Predicted)
- FDA UNII
- 7 K1IV3FNY8 · 7K1IV3FNY8
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Related reactions
5 records
Compound notes
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