2,3-dihydroxy-5-methylsulfanylpentanoate

C6H11O4S- — CID 154603752

IUPAC2,3-dihydroxy-5-methylsulfanylpentanoate
SMILESCSCCC(O)C(O)C(=O)[O-]
InChIInChI=1S/C6H12O4S/c1-11-3-2-4(7)5(8)6(9)10/h4-5,7-8H,2-3H2,1H3,(H,9,10)/p-1
InChIKeyVPLKAMXZFNCBAL-UHFFFAOYSA-M
MW179.22 g/mol
LogP-1.79
Rot. Bonds5

About 2,3-dihydroxy-5-methylsulfanylpentanoate

2,3-dihydroxy-5-methylsulfanylpentanoate (PubChem CID 154603752) has the molecular formula C6H11O4S- and a molecular weight of 179.22 g/mol. Its IUPAC name is 2,3-dihydroxy-5-methylsulfanylpentanoate.

Molecular Properties

Compound Name2,3-dihydroxy-5-methylsulfanylpentanoate
PubChem CID154603752
Molecular FormulaC6H11O4S-
Molecular Weight179.22 g/mol
Exact Mass179.04
IUPAC Name2,3-dihydroxy-5-methylsulfanylpentanoate
SMILESCSCCC(O)C(O)C(=O)[O-]
InChIInChI=1S/C6H12O4S/c1-11-3-2-4(7)5(8)6(9)10/h4-5,7-8H,2-3H2,1H3,(H,9,10)/p-1
InChIKeyVPLKAMXZFNCBAL-UHFFFAOYSA-M
XLogP-1.79
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 5-1.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

alpha-Hydroxy-gamma-methylmercaptobutyric acid
CID 11427
4-(Dimethylsulfaniumyl)-2-hydroxybutanoate
CID 22598571
S-Methyl-5-thio-D-ribose
CID 6419710
(2R)-2-hydroxy-4-(methylsulfanyl)butanoate
CID 38988827
3-(2'-Methylthio)ethylmalic acid
CID 25203497
Desmeninol, (S)-
CID 9898876
3-(2-Methylsulfanyl)ethylmalate
CID 25203496
2-Hydroxy-4-methylsulfanylbutanoate
CID 21262170
(2R)-4-(dimethylsulfaniumyl)-2-hydroxybutanoate
CID 146672897
(2R)-2-Hydroxy-4-(methylthio)butanoic acid
CID 9942187
(3S)-3-hydroxy-5-(methylsulfanyl)pentanoic acid
CID 92176584
(3R)-3-hydroxy-5-(methylsulfanyl)pentanoic acid
CID 94425366

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-5-methylsulfanylpentanoate?
The IUPAC name of 2,3-dihydroxy-5-methylsulfanylpentanoate (CID 154603752) is 2,3-dihydroxy-5-methylsulfanylpentanoate.
What is the SMILES notation for 2,3-dihydroxy-5-methylsulfanylpentanoate?
The canonical SMILES for 2,3-dihydroxy-5-methylsulfanylpentanoate is CSCCC(O)C(O)C(=O)[O-].
What is the InChIKey of 2,3-dihydroxy-5-methylsulfanylpentanoate?
The InChIKey is VPLKAMXZFNCBAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O4S/c1-11-3-2-4(7)5(8)6(9)10/h4-5,7-8H,2-3H2,1H3,(H,9,10)/p-1.
What are the key properties of 2,3-dihydroxy-5-methylsulfanylpentanoate?
2,3-dihydroxy-5-methylsulfanylpentanoate has a molecular weight of 179.22 g/mol, XLogP of -1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-5-methylsulfanylpentanoate is sourced from PubChem (CID 154603752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).