(2R)-1,2,4-trihydroxy-5-sulfanylhexan-3-one

C6H12O4S — CID 91031156

IUPAC(2R)-1,2,4-trihydroxy-5-sulfanylhexan-3-one
SMILESCC(S)C(O)C(=O)[C@H](O)CO
InChIInChI=1S/C6H12O4S/c1-3(11)5(9)6(10)4(8)2-7/h3-5,7-9,11H,2H2,1H3/t3?,4-,5?/m1/s1
InChIKeyZPBMAOWYSMTURH-ACHVEOLNSA-N
MW180.22 g/mol
LogP-1.41
Rot. Bonds4

About (2R)-1,2,4-trihydroxy-5-sulfanylhexan-3-one

(2R)-1,2,4-trihydroxy-5-sulfanylhexan-3-one (PubChem CID 91031156) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is (2R)-1,2,4-trihydroxy-5-sulfanylhexan-3-one.

Molecular Properties

Compound Name(2R)-1,2,4-trihydroxy-5-sulfanylhexan-3-one
PubChem CID91031156
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name(2R)-1,2,4-trihydroxy-5-sulfanylhexan-3-one
SMILESCC(S)C(O)C(=O)[C@H](O)CO
InChIInChI=1S/C6H12O4S/c1-3(11)5(9)6(10)4(8)2-7/h3-5,7-9,11H,2H2,1H3/t3?,4-,5?/m1/s1
InChIKeyZPBMAOWYSMTURH-ACHVEOLNSA-N
XLogP-1.41
TPSA77.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 5-1.41
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 (2R)-1,2,4-trihydroxy-5-sulfanylhexan-3-one?
The IUPAC name of (2R)-1,2,4-trihydroxy-5-sulfanylhexan-3-one (CID 91031156) is (2R)-1,2,4-trihydroxy-5-sulfanylhexan-3-one.
What is the SMILES notation for (2R)-1,2,4-trihydroxy-5-sulfanylhexan-3-one?
The canonical SMILES for (2R)-1,2,4-trihydroxy-5-sulfanylhexan-3-one is CC(S)C(O)C(=O)[C@H](O)CO.
What is the InChIKey of (2R)-1,2,4-trihydroxy-5-sulfanylhexan-3-one?
The InChIKey is ZPBMAOWYSMTURH-ACHVEOLNSA-N. The full InChI is InChI=1S/C6H12O4S/c1-3(11)5(9)6(10)4(8)2-7/h3-5,7-9,11H,2H2,1H3/t3?,4-,5?/m1/s1.
What are the key properties of (2R)-1,2,4-trihydroxy-5-sulfanylhexan-3-one?
(2R)-1,2,4-trihydroxy-5-sulfanylhexan-3-one has a molecular weight of 180.22 g/mol, XLogP of -1.41, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,2,4-trihydroxy-5-sulfanylhexan-3-one is sourced from PubChem (CID 91031156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).