Molecule ID: 561

IUPAC Name: (5-methylsulfanyl-2,3-dioxopentyl) dihydrogen phosphate

Description: The molecule 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.

SMILES: CSCCC(=O)C(=O)COP(=O)(O)O

SELFIES: [C][S][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]

InChI: InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h2-4H2,1H3,(H2,9,10,11)

Molecular Properties:
- Polar Surface Area: 126.0 Ų
- LogP: -1.6