3-methyl-2-(methylsulfonylmethyl)butanoic acid

C7H14O4S — CID 59936566

IUPAC3-methyl-2-(methylsulfonylmethyl)butanoic acid
SMILESCC(C)C(CS(C)(=O)=O)C(=O)O
InChIInChI=1S/C7H14O4S/c1-5(2)6(7(8)9)4-12(3,10)11/h5-6H,4H2,1-3H3,(H,8,9)
InChIKeyCUOHHQNOSHLWHI-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.39
Rot. Bonds4

About 3-methyl-2-(methylsulfonylmethyl)butanoic acid

3-methyl-2-(methylsulfonylmethyl)butanoic acid (PubChem CID 59936566) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is 3-methyl-2-(methylsulfonylmethyl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(methylsulfonylmethyl)butanoic acid
PubChem CID59936566
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name3-methyl-2-(methylsulfonylmethyl)butanoic acid
SMILESCC(C)C(CS(C)(=O)=O)C(=O)O
InChIInChI=1S/C7H14O4S/c1-5(2)6(7(8)9)4-12(3,10)11/h5-6H,4H2,1-3H3,(H,8,9)
InChIKeyCUOHHQNOSHLWHI-UHFFFAOYSA-N
XLogP0.39
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(methylsulfonylmethyl)butanoic acid?
The IUPAC name of 3-methyl-2-(methylsulfonylmethyl)butanoic acid (CID 59936566) is 3-methyl-2-(methylsulfonylmethyl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(methylsulfonylmethyl)butanoic acid?
The canonical SMILES for 3-methyl-2-(methylsulfonylmethyl)butanoic acid is CC(C)C(CS(C)(=O)=O)C(=O)O.
What is the InChIKey of 3-methyl-2-(methylsulfonylmethyl)butanoic acid?
The InChIKey is CUOHHQNOSHLWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-5(2)6(7(8)9)4-12(3,10)11/h5-6H,4H2,1-3H3,(H,8,9).
What are the key properties of 3-methyl-2-(methylsulfonylmethyl)butanoic acid?
3-methyl-2-(methylsulfonylmethyl)butanoic acid has a molecular weight of 194.25 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(methylsulfonylmethyl)butanoic acid is sourced from PubChem (CID 59936566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).