2-methyl-4-methylsulfonylbutanoic acid

C6H12O4S — CID 20769658

IUPAC2-methyl-4-methylsulfonylbutanoic acid
SMILESCC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C6H12O4S/c1-5(6(7)8)3-4-11(2,9)10/h5H,3-4H2,1-2H3,(H,7,8)
InChIKeyWUAJZOKQIQPYDD-UHFFFAOYSA-N
MW180.22 g/mol
LogP0.14
Rot. Bonds4

About 2-methyl-4-methylsulfonylbutanoic acid

2-methyl-4-methylsulfonylbutanoic acid (PubChem CID 20769658) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is 2-methyl-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-methyl-4-methylsulfonylbutanoic acid
PubChem CID20769658
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name2-methyl-4-methylsulfonylbutanoic acid
SMILESCC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C6H12O4S/c1-5(6(7)8)3-4-11(2,9)10/h5H,3-4H2,1-2H3,(H,7,8)
InChIKeyWUAJZOKQIQPYDD-UHFFFAOYSA-N
XLogP0.14
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Butylsulphonyl)-propanoic acid
CID 4290313
1,1-Dioxo-1lambda6-thiolane-3-carboxylic acid
CID 428044
3-(Methylsulfonyl)propanoic acid
CID 120308
2-Methanesulfonyl-2-methylpropanoic acid
CID 213240
Tetrahydro-2H-thiopyran-4-carboxylic acid 1,1-dioxide
CID 1491755
3-Methanesulfonyl-2,2-dimethylpropanoic acid
CID 220247
2-(Propane-1-sulfonyl)propanoic acid
CID 24701506
3-(2-Methylpropanesulfonyl)propanoic acid
CID 24710331
4-Methanesulfonylbutanoic acid
CID 17866982
3-Methanesulfinyl-2-methylpropanoic acid
CID 18731932
2-(Methylsulfonyl)propanoic acid
CID 19085957
3-Methanesulfonyl-2-methylpropanoic acid
CID 22142344

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-methyl-4-methylsulfonylbutanoic acid (CID 20769658) is 2-methyl-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-methyl-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-methyl-4-methylsulfonylbutanoic acid is CC(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-methyl-4-methylsulfonylbutanoic acid?
The InChIKey is WUAJZOKQIQPYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-5(6(7)8)3-4-11(2,9)10/h5H,3-4H2,1-2H3,(H,7,8).
What are the key properties of 2-methyl-4-methylsulfonylbutanoic acid?
2-methyl-4-methylsulfonylbutanoic acid has a molecular weight of 180.22 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 20769658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).