4,5-dihydroxy-3-oxo-2-sulfanylpentanoic acid

C5H8O5S — CID 21248660

IUPAC4,5-dihydroxy-3-oxo-2-sulfanylpentanoic acid
SMILESO=C(O)C(S)C(=O)C(O)CO
InChIInChI=1S/C5H8O5S/c6-1-2(7)3(8)4(11)5(9)10/h2,4,6-7,11H,1H2,(H,9,10)
InChIKeyCPVZJJXQVLNWOF-UHFFFAOYSA-N
MW180.18 g/mol
LogP-1.71
Rot. Bonds4

About 4,5-dihydroxy-3-oxo-2-sulfanylpentanoic acid

4,5-dihydroxy-3-oxo-2-sulfanylpentanoic acid (PubChem CID 21248660) has the molecular formula C5H8O5S and a molecular weight of 180.18 g/mol. Its IUPAC name is 4,5-dihydroxy-3-oxo-2-sulfanylpentanoic acid.

Molecular Properties

Compound Name4,5-dihydroxy-3-oxo-2-sulfanylpentanoic acid
PubChem CID21248660
Molecular FormulaC5H8O5S
Molecular Weight180.18 g/mol
Exact Mass180.01
IUPAC Name4,5-dihydroxy-3-oxo-2-sulfanylpentanoic acid
SMILESO=C(O)C(S)C(=O)C(O)CO
InChIInChI=1S/C5H8O5S/c6-1-2(7)3(8)4(11)5(9)10/h2,4,6-7,11H,1H2,(H,9,10)
InChIKeyCPVZJJXQVLNWOF-UHFFFAOYSA-N
XLogP-1.71
TPSA94.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 5-1.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4S)-1,2,4,5-tetrahydroxypentan-3-one
CID 54455604
2,3-dihydroxypropanoic acid
CID 175601105
tetrakis(2,3-dihydroxypropanoic acid);silane
CID 174191422
alumane;2,3-dihydroxypropanoic acid
CID 173322444
CID 131873477
CID 131873477
CID 158303129
CID 158303129
CID 156591905
CID 156591905
2,3-dihydroxypropanoic acid;2-hydroxyacetic acid
CID 135323776
(2S,4S)-1,1-difluoro-2,4,5-trihydroxypentan-3-one
CID 54137036
2,3-dihydroxypropanoic acid;2-oxopropanoic acid
CID 138543895
(Z)-but-2-enedioic acid;bis(2,3-dihydroxypropanoic acid)
CID 162142261
2,3-dihydroxypropanoic acid;3-hydroxypropanoic acid
CID 87631313

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-3-oxo-2-sulfanylpentanoic acid?
The IUPAC name of 4,5-dihydroxy-3-oxo-2-sulfanylpentanoic acid (CID 21248660) is 4,5-dihydroxy-3-oxo-2-sulfanylpentanoic acid.
What is the SMILES notation for 4,5-dihydroxy-3-oxo-2-sulfanylpentanoic acid?
The canonical SMILES for 4,5-dihydroxy-3-oxo-2-sulfanylpentanoic acid is O=C(O)C(S)C(=O)C(O)CO.
What is the InChIKey of 4,5-dihydroxy-3-oxo-2-sulfanylpentanoic acid?
The InChIKey is CPVZJJXQVLNWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O5S/c6-1-2(7)3(8)4(11)5(9)10/h2,4,6-7,11H,1H2,(H,9,10).
What are the key properties of 4,5-dihydroxy-3-oxo-2-sulfanylpentanoic acid?
4,5-dihydroxy-3-oxo-2-sulfanylpentanoic acid has a molecular weight of 180.18 g/mol, XLogP of -1.71, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-3-oxo-2-sulfanylpentanoic acid is sourced from PubChem (CID 21248660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).