3-(2-methylbutylsulfonyl)propanoic acid

C8H16O4S — CID 62105864

IUPAC3-(2-methylbutylsulfonyl)propanoic acid
SMILESCCC(C)CS(=O)(=O)CCC(=O)O
InChIInChI=1S/C8H16O4S/c1-3-7(2)6-13(11,12)5-4-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
InChIKeyXKMUHHRPFIAUMG-UHFFFAOYSA-N
MW208.28 g/mol
LogP0.92
Rot. Bonds6

About 3-(2-methylbutylsulfonyl)propanoic acid

3-(2-methylbutylsulfonyl)propanoic acid (PubChem CID 62105864) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is 3-(2-methylbutylsulfonyl)propanoic acid.

Molecular Properties

Compound Name3-(2-methylbutylsulfonyl)propanoic acid
PubChem CID62105864
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Name3-(2-methylbutylsulfonyl)propanoic acid
SMILESCCC(C)CS(=O)(=O)CCC(=O)O
InChIInChI=1S/C8H16O4S/c1-3-7(2)6-13(11,12)5-4-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
InChIKeyXKMUHHRPFIAUMG-UHFFFAOYSA-N
XLogP0.92
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(2-methylbutylsulfonyl)propanoate
CID 107746710
2-methyl-1-(2-methylbutylsulfonyl)butane
CID 57266964
3-hexacosylsulfonylpropanoic acid
CID 174440164
N-methyl-2-(2-methylbutylsulfonyl)ethanamine
CID 107757585
N-(4-aminophenyl)-3-(2-methylbutylsulfonyl)propanamide
CID 107751605
N-ethyl-2-(2-methylbutylsulfonyl)ethanamine
CID 107757587
(2R)-2-methyl-1-(3,3,3-trifluoropropylsulfonyl)butane
CID 130294591
3-dodecylsulfonylpropanoic acid;hydrochloride
CID 88774456
2-(2-methylbutylsulfonyl)propanoic acid
CID 62105863
3-(butan-2-ylsulfamoyl)propanoic acid
CID 43209514
methyl 2-methyl-3-(2-methylbutylsulfonyl)propanoate
CID 66113362
4-[2-methylbutyl(propan-2-yl)amino]butanoic acid
CID 62105886

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutylsulfonyl)propanoic acid?
The IUPAC name of 3-(2-methylbutylsulfonyl)propanoic acid (CID 62105864) is 3-(2-methylbutylsulfonyl)propanoic acid.
What is the SMILES notation for 3-(2-methylbutylsulfonyl)propanoic acid?
The canonical SMILES for 3-(2-methylbutylsulfonyl)propanoic acid is CCC(C)CS(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-(2-methylbutylsulfonyl)propanoic acid?
The InChIKey is XKMUHHRPFIAUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-3-7(2)6-13(11,12)5-4-8(9)10/h7H,3-6H2,1-2H3,(H,9,10).
What are the key properties of 3-(2-methylbutylsulfonyl)propanoic acid?
3-(2-methylbutylsulfonyl)propanoic acid has a molecular weight of 208.28 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutylsulfonyl)propanoic acid is sourced from PubChem (CID 62105864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).