2-hydroxy-4-methylsulfinylbutanoic acid

C5H10O4S — CID 13120903

IUPAC2-hydroxy-4-methylsulfinylbutanoic acid
SMILESCS(=O)CCC(O)C(=O)O
InChIInChI=1S/C5H10O4S/c1-10(9)3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
InChIKeyOUSAZIQLZZRKJT-UHFFFAOYSA-N
MW166.20 g/mol
LogP-0.80
Rot. Bonds4

About 2-hydroxy-4-methylsulfinylbutanoic acid

2-hydroxy-4-methylsulfinylbutanoic acid (PubChem CID 13120903) has the molecular formula C5H10O4S and a molecular weight of 166.20 g/mol. Its IUPAC name is 2-hydroxy-4-methylsulfinylbutanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-methylsulfinylbutanoic acid
PubChem CID13120903
Molecular FormulaC5H10O4S
Molecular Weight166.20 g/mol
Exact Mass166.03
IUPAC Name2-hydroxy-4-methylsulfinylbutanoic acid
SMILESCS(=O)CCC(O)C(=O)O
InChIInChI=1S/C5H10O4S/c1-10(9)3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
InChIKeyOUSAZIQLZZRKJT-UHFFFAOYSA-N
XLogP-0.80
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methylsulfinylbutanoic acid?
The IUPAC name of 2-hydroxy-4-methylsulfinylbutanoic acid (CID 13120903) is 2-hydroxy-4-methylsulfinylbutanoic acid.
What is the SMILES notation for 2-hydroxy-4-methylsulfinylbutanoic acid?
The canonical SMILES for 2-hydroxy-4-methylsulfinylbutanoic acid is CS(=O)CCC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-4-methylsulfinylbutanoic acid?
The InChIKey is OUSAZIQLZZRKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4S/c1-10(9)3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8).
What are the key properties of 2-hydroxy-4-methylsulfinylbutanoic acid?
2-hydroxy-4-methylsulfinylbutanoic acid has a molecular weight of 166.20 g/mol, XLogP of -0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methylsulfinylbutanoic acid is sourced from PubChem (CID 13120903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).