Basic information
- CAS
115974-73-7- Standard SMILES
CSCCC(=O)C(=O)COP(=O)(O)O- InChIKey
HKEAOVFNWRDVAJ-UHFFFAOYSA-N- Molecular formula
- C6H11O6PS
- Average molar mass
- 242.19 g/mol
- Monoisotopic mass
- 242.00139624
Overview
5-(methylsulfanyl)-2,3-dioxopentyl phosphate is an aliphatic sulfide, an oxoalkyl phosphate and an alpha-diketone. It is a conjugate acid of a 5-(methylsulfanyl)-2,3-dioxopentyl phosphate(2-). It is a tautomer of a 2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate.
Names & identifiers
- Preferred name
- 5-(Methylsulfanyl)-2,3-dioxopentyl phosphate
- IUPAC
- (5-methylsulfanyl-2,3-dioxopentyl) dihydrogen phosphate
- English name
- 1-phospho-2,3-diketo-5-S-methylthiopentane
- Molecular formula
- C6H11O6PS
- Molecular weight
- 242.19
Names & synonyms
5-(methylsulfanyl)-2,3-dioxopentyl phosphate2,3-Diketo-5-methylthiopentyl-1-phosphate5-(methylsulfanyl)-2,3-dioxopentyl dihydrogen phosphateCHEBI:506045-methylthio-1-(phosphonooxy)pentane-2,3-dioneRefChem:9358391-Phospho-2,3-diketo-5-S-methylthiopentane5-(Methylthio)-2,3-dioxopentyl phosphate1-Pdmsp115974-73-72,3-diketo-5-methylthio-1-phosphopentane(5-methylsulfanyl-2,3-dioxopentyl) dihydrogen phosphate
Show more names
2,3-Pentanedione, 5-(methylthio)-1-(phosphonooxy)-
DTXSID00151248Q27122137Decanoic acid, 1-heptyl-2-((1-oxodecyl)amino)-1,3-propanediyl ester, (R*,R*)-
Database identifiers
- CAS
115974-73-7- PubChem CID
- 561
- DTXSID
DTXSID00151248- ChEBI
Properties
Computed structural properties
- XLogP
- -1.6
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 259
Experimental & physicochemical properties
Physical DescriptionSolid
Physicochemical properties
- Boiling point
- 413.1 · 413.1±55.0 °C(Predicted)
- Density
- 1.501 · 1.501±0.06 g/cm3(Predicted)
- pka
- 1.56 · 1.56±0.10(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: 5-(methylsulfanyl)-2,3-dioxopentyl phosphate is an oxoalkyl phosphate, an aliphatic sulfide and an alpha-diketone. It is a conjugate acid of a 5-(methylsulfanyl)-2,3-dioxopentyl phosphate(2-). It is a tautomer of a 2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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