(2S)-3-hydroxy-3-methyl-2-methylsulfonylbutanoic acid

C6H12O5S — CID 2048196

IUPAC(2S)-3-hydroxy-3-methyl-2-methylsulfonylbutanoic acid
SMILESCC(C)(O)[C@@H](C(=O)O)S(C)(=O)=O
InChIInChI=1S/C6H12O5S/c1-6(2,9)4(5(7)8)12(3,10)11/h4,9H,1-3H3,(H,7,8)/t4-/m1/s1
InChIKeyIILKCOLPQCSYAQ-SCSAIBSYSA-N
MW196.22 g/mol
LogP-0.74
Rot. Bonds3

About (2S)-3-hydroxy-3-methyl-2-methylsulfonylbutanoic acid

(2S)-3-hydroxy-3-methyl-2-methylsulfonylbutanoic acid (PubChem CID 2048196) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is (2S)-3-hydroxy-3-methyl-2-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-3-methyl-2-methylsulfonylbutanoic acid
PubChem CID2048196
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Name(2S)-3-hydroxy-3-methyl-2-methylsulfonylbutanoic acid
SMILESCC(C)(O)[C@@H](C(=O)O)S(C)(=O)=O
InChIInChI=1S/C6H12O5S/c1-6(2,9)4(5(7)8)12(3,10)11/h4,9H,1-3H3,(H,7,8)/t4-/m1/s1
InChIKeyIILKCOLPQCSYAQ-SCSAIBSYSA-N
XLogP-0.74
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-3-methyl-2-methylsulfonylbutanoic acid?
The IUPAC name of (2S)-3-hydroxy-3-methyl-2-methylsulfonylbutanoic acid (CID 2048196) is (2S)-3-hydroxy-3-methyl-2-methylsulfonylbutanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-3-methyl-2-methylsulfonylbutanoic acid?
The canonical SMILES for (2S)-3-hydroxy-3-methyl-2-methylsulfonylbutanoic acid is CC(C)(O)[C@@H](C(=O)O)S(C)(=O)=O.
What is the InChIKey of (2S)-3-hydroxy-3-methyl-2-methylsulfonylbutanoic acid?
The InChIKey is IILKCOLPQCSYAQ-SCSAIBSYSA-N. The full InChI is InChI=1S/C6H12O5S/c1-6(2,9)4(5(7)8)12(3,10)11/h4,9H,1-3H3,(H,7,8)/t4-/m1/s1.
What are the key properties of (2S)-3-hydroxy-3-methyl-2-methylsulfonylbutanoic acid?
(2S)-3-hydroxy-3-methyl-2-methylsulfonylbutanoic acid has a molecular weight of 196.22 g/mol, XLogP of -0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-3-methyl-2-methylsulfonylbutanoic acid is sourced from PubChem (CID 2048196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).