3,4,5-trihydroxy-1-sulfanylpentan-2-one

C5H10O4S — CID 156905361

IUPAC3,4,5-trihydroxy-1-sulfanylpentan-2-one
SMILESO=C(CS)C(O)C(O)CO
InChIInChI=1S/C5H10O4S/c6-1-3(7)5(9)4(8)2-10/h3,5-7,9-10H,1-2H2
InChIKeyFBESKSOWYYJILH-UHFFFAOYSA-N
MW166.20 g/mol
LogP-1.80
Rot. Bonds4

About 3,4,5-trihydroxy-1-sulfanylpentan-2-one

3,4,5-trihydroxy-1-sulfanylpentan-2-one (PubChem CID 156905361) has the molecular formula C5H10O4S and a molecular weight of 166.20 g/mol. Its IUPAC name is 3,4,5-trihydroxy-1-sulfanylpentan-2-one.

Molecular Properties

Compound Name3,4,5-trihydroxy-1-sulfanylpentan-2-one
PubChem CID156905361
Molecular FormulaC5H10O4S
Molecular Weight166.20 g/mol
Exact Mass166.03
IUPAC Name3,4,5-trihydroxy-1-sulfanylpentan-2-one
SMILESO=C(CS)C(O)C(O)CO
InChIInChI=1S/C5H10O4S/c6-1-3(7)5(9)4(8)2-10/h3,5-7,9-10H,1-2H2
InChIKeyFBESKSOWYYJILH-UHFFFAOYSA-N
XLogP-1.80
TPSA77.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 5-1.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-1-sulfanylpentan-2-one?
The IUPAC name of 3,4,5-trihydroxy-1-sulfanylpentan-2-one (CID 156905361) is 3,4,5-trihydroxy-1-sulfanylpentan-2-one.
What is the SMILES notation for 3,4,5-trihydroxy-1-sulfanylpentan-2-one?
The canonical SMILES for 3,4,5-trihydroxy-1-sulfanylpentan-2-one is O=C(CS)C(O)C(O)CO.
What is the InChIKey of 3,4,5-trihydroxy-1-sulfanylpentan-2-one?
The InChIKey is FBESKSOWYYJILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4S/c6-1-3(7)5(9)4(8)2-10/h3,5-7,9-10H,1-2H2.
What are the key properties of 3,4,5-trihydroxy-1-sulfanylpentan-2-one?
3,4,5-trihydroxy-1-sulfanylpentan-2-one has a molecular weight of 166.20 g/mol, XLogP of -1.80, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-1-sulfanylpentan-2-one is sourced from PubChem (CID 156905361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).