2-methylsulfonylbutanoic acid

C5H10O4S — CID 18360997

IUPAC2-methylsulfonylbutanoic acid
SMILESCCC(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C5H10O4S/c1-3-4(5(6)7)10(2,8)9/h4H,3H2,1-2H3,(H,6,7)
InChIKeyBFLZAGBPYBMKLS-UHFFFAOYSA-N
MW166.20 g/mol
LogP-0.11
Rot. Bonds3

About 2-methylsulfonylbutanoic acid

2-methylsulfonylbutanoic acid (PubChem CID 18360997) has the molecular formula C5H10O4S and a molecular weight of 166.20 g/mol. Its IUPAC name is 2-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-methylsulfonylbutanoic acid
PubChem CID18360997
Molecular FormulaC5H10O4S
Molecular Weight166.20 g/mol
Exact Mass166.03
IUPAC Name2-methylsulfonylbutanoic acid
SMILESCCC(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C5H10O4S/c1-3-4(5(6)7)10(2,8)9/h4H,3H2,1-2H3,(H,6,7)
InChIKeyBFLZAGBPYBMKLS-UHFFFAOYSA-N
XLogP-0.11
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chlorosulfonylbutanoic acid
CID 21454133
2-sulfamoylbutanoic acid
CID 21241990
4-amino-2-methylsulfonylbutanoic acid
CID 64693404
(2R)-2-(benzenesulfonyl)butanoic acid
CID 92981674
2-(cyclopropylmethylsulfonyl)butanoic acid
CID 104539595
2-(2-methoxyethylsulfonyl)butanoic acid
CID 43808940
2-(2-cyanoethylsulfonyl)butanoic acid
CID 82531717
2-oxo-3-sulfopentanoic acid
CID 151903506
2-(phenylsulfonimidoyl)butanoic acid
CID 86629473
2-[2-(carbamoylamino)-2-oxoethyl]sulfonylbutanoic acid
CID 105354486
2-methylsulfonylpentanamide
CID 87057703
2-(pyridin-4-ylmethylsulfonyl)butanoic acid
CID 105354445

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylbutanoic acid?
The IUPAC name of 2-methylsulfonylbutanoic acid (CID 18360997) is 2-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-methylsulfonylbutanoic acid?
The canonical SMILES for 2-methylsulfonylbutanoic acid is CCC(C(=O)O)S(C)(=O)=O.
What is the InChIKey of 2-methylsulfonylbutanoic acid?
The InChIKey is BFLZAGBPYBMKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4S/c1-3-4(5(6)7)10(2,8)9/h4H,3H2,1-2H3,(H,6,7).
What are the key properties of 2-methylsulfonylbutanoic acid?
2-methylsulfonylbutanoic acid has a molecular weight of 166.20 g/mol, XLogP of -0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylbutanoic acid is sourced from PubChem (CID 18360997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).