(2S,4S)-1,2,4-trihydroxy-5-methylsulfanylpentan-3-one

C6H12O4S — CID 54442235

IUPAC(2S,4S)-1,2,4-trihydroxy-5-methylsulfanylpentan-3-one
SMILESCSC[C@@H](O)C(=O)[C@@H](O)CO
InChIInChI=1S/C6H12O4S/c1-11-3-5(9)6(10)4(8)2-7/h4-5,7-9H,2-3H2,1H3/t4-,5+/m0/s1
InChIKeyWOYBZAKPKWXIHT-CRCLSJGQSA-N
MW180.22 g/mol
LogP-1.37
Rot. Bonds5

About (2S,4S)-1,2,4-trihydroxy-5-methylsulfanylpentan-3-one

(2S,4S)-1,2,4-trihydroxy-5-methylsulfanylpentan-3-one (PubChem CID 54442235) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is (2S,4S)-1,2,4-trihydroxy-5-methylsulfanylpentan-3-one.

Molecular Properties

Compound Name(2S,4S)-1,2,4-trihydroxy-5-methylsulfanylpentan-3-one
PubChem CID54442235
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name(2S,4S)-1,2,4-trihydroxy-5-methylsulfanylpentan-3-one
SMILESCSC[C@@H](O)C(=O)[C@@H](O)CO
InChIInChI=1S/C6H12O4S/c1-11-3-5(9)6(10)4(8)2-7/h4-5,7-9H,2-3H2,1H3/t4-,5+/m0/s1
InChIKeyWOYBZAKPKWXIHT-CRCLSJGQSA-N
XLogP-1.37
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 5-1.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,4S)-1,2,4-trihydroxy-5-methylsulfanylpentan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-Methyl-5-thio-D-ribulose 1-phosphate
CID 174549
(3,4-Dihydroxy-5-methylsulfanyl-2-oxopentyl) dihydrogen phosphate
CID 329
S-methyl-5-thio-D-ribulose 1-phosphate(2-)
CID 23615271
1,2-Dihydroxy-5-methylsulfinylpentan-3-one
CID 46866737
(2R,4R)-1,2,4-trihydroxy-5-sulfanylpentan-3-one
CID 53995372
(2S,4S)-1,2,4-trihydroxy-5-sulfanylpentan-3-one
CID 53995373
(2R,4R)-2,4,5-trihydroxy-1-sulfanylhexan-3-one
CID 54056242
(2R)-1,2,4-trihydroxy-5-methylsulfanylpentan-3-one
CID 54442234
(2R,4R)-1,2,4-trihydroxy-5-sulfanylhexan-3-one
CID 54558800
(2S,4R,5R)-1,2,4-trihydroxy-5-sulfanylhexan-3-one
CID 54558803
2,4,5-Trihydroxy-1-sulfanylhexan-3-one
CID 76096465
5-(Methylthio) ribose
CID 88438035

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1,2,4-trihydroxy-5-methylsulfanylpentan-3-one?
The IUPAC name of (2S,4S)-1,2,4-trihydroxy-5-methylsulfanylpentan-3-one (CID 54442235) is (2S,4S)-1,2,4-trihydroxy-5-methylsulfanylpentan-3-one.
What is the SMILES notation for (2S,4S)-1,2,4-trihydroxy-5-methylsulfanylpentan-3-one?
The canonical SMILES for (2S,4S)-1,2,4-trihydroxy-5-methylsulfanylpentan-3-one is CSC[C@@H](O)C(=O)[C@@H](O)CO.
What is the InChIKey of (2S,4S)-1,2,4-trihydroxy-5-methylsulfanylpentan-3-one?
The InChIKey is WOYBZAKPKWXIHT-CRCLSJGQSA-N. The full InChI is InChI=1S/C6H12O4S/c1-11-3-5(9)6(10)4(8)2-7/h4-5,7-9H,2-3H2,1H3/t4-,5+/m0/s1.
What are the key properties of (2S,4S)-1,2,4-trihydroxy-5-methylsulfanylpentan-3-one?
(2S,4S)-1,2,4-trihydroxy-5-methylsulfanylpentan-3-one has a molecular weight of 180.22 g/mol, XLogP of -1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1,2,4-trihydroxy-5-methylsulfanylpentan-3-one is sourced from PubChem (CID 54442235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).