Basic information
- CAS
63905-80-6- Standard SMILES
O=C(O)CSC1CC(=O)C=CC1=O- InChIKey
XLWKTDSFCJIEQG-UHFFFAOYSA-N- Molecular formula
- C8H8O4S
- Average molar mass
- 200.21 g/mol
- Monoisotopic mass
- 200.01432991
Names & identifiers
- Preferred name
- Acetic acid, ((2,5-dioxo-3-cyclohexen-1-yl)thio)-
- IUPAC
- 2-(2,5-dioxocyclohex-3-en-1-yl)sulfanylacetic acid
- English name
- [(2,5-Dioxo-3-cyclohexenyl)thio]acetic acid
- Molecular formula
- C8H8O4S
- Molecular weight
- 200.21
Names & synonyms
63905-80-6((2,5-Dioxo-3-cyclohexen-1-yl)thio)acetic acidACETIC ACID, ((2,5-DIOXO-3-CYCLOHEXEN-1-YL)THIO)-RefChem:315896[(2,5-Dioxo-3-cyclohexenyl)thio]acetic acidDTXSID40980897DB-290346[(2,5-dioxocyclohex-3-en-1-yl)sulfanyl]acetic acidAcetic acid, 2-[(2,5-dioxo-3-cyclohexen-1-yl)thio]-
Database identifiers
- CAS
63905-80-6- PubChem CID
- 45127
- DTXSID
DTXSID40980897- Nikkaji
- J86.172C
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 96.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 282
Physicochemical properties
- Boiling point
- 307.93 °C · 307.93°C (rough estimate)
- Density
- 1.4787 · 1.4787 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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