5-Phenyl-1,2-dithiol-3-one
Basic information
- CAS
827-42-9- Standard SMILES
O=c1cc(-c2ccccc2)ss1- InChIKey
ZCDDSVYFACNQAM-UHFFFAOYSA-N- Molecular formula
- C9H6OS2
- Average molar mass
- 194.3 g/mol
- Monoisotopic mass
- 193.98600716
Names & identifiers
- Preferred name
- 5-Phenyl-1,2-dithiol-3-one
- IUPAC
- 5-phenyldithiol-3-one
- English name
- 5-Phenyl-3H-1,2-dithiol-3-one
- Molecular formula
- C9H6OS2
- Molecular weight
- 194.27
Names & synonyms
5-Phenyl-3H-1,2-dithiol-3-one3H-1,2-Dithiol-3-one, 5-phenyl-827-42-95-phenyl-1,2-dithiol-3-oneIVT9U4E26ZNSC 336105-Phenyl-1,2-dithiole-3-oneNSC-33610NSC 185352NSC-185352DTXSID30611861,2-DITHIOL-3-ONE, 5-PHENYL-
Show more names
Nsc185352
3-PHENYL-1,2-DITHIA-3-CYCLOPENTEN-5-ONERefChem:537647DTXCID30483165-phenyldithiol-3-oneMLS002607848NSC33610SMR0000547295-phenyl-3-dithiolone
Database identifiers
- CAS
827-42-9- PubChem CID
- 70011
- DTXSID
DTXSID3061186- ChEMBL
CHEMBL1904477- UNII
- IVT9U4E26Z
- Nikkaji
- J132.877H
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 67.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 217
Physicochemical properties
- Melting point
- 126 °C · 126 °C
- Boiling point
- 145 · 145-149 °C(Press: 0.2 Torr)
- Density
- 1.391 · 1.391±0.06 g/cm3(Predicted)
- FDA UNII
- 9 U4E26Z · IVT9U4E26Z
- EPA Substance Registry System
- 3 H-1,2-Dithiol-3-one, · 3H-1,2-Dithiol-3-one, 5-phenyl- (827-42-9)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3H-1,2-Dithiol-3-one, 5-phenyl-: INACTIVE
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Compound notes
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