2-methyl-3-methylsulfonylpropanoic acid

C5H10O4S — CID 22142344

IUPAC2-methyl-3-methylsulfonylpropanoic acid
SMILESCC(CS(C)(=O)=O)C(=O)O
InChIInChI=1S/C5H10O4S/c1-4(5(6)7)3-10(2,8)9/h4H,3H2,1-2H3,(H,6,7)
InChIKeyAUWZNFBJMNOSEW-UHFFFAOYSA-N
MW166.20 g/mol
LogP-0.25
Rot. Bonds3

About 2-methyl-3-methylsulfonylpropanoic acid

2-methyl-3-methylsulfonylpropanoic acid (PubChem CID 22142344) has the molecular formula C5H10O4S and a molecular weight of 166.20 g/mol. Its IUPAC name is 2-methyl-3-methylsulfonylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-methylsulfonylpropanoic acid
PubChem CID22142344
Molecular FormulaC5H10O4S
Molecular Weight166.20 g/mol
Exact Mass166.03
IUPAC Name2-methyl-3-methylsulfonylpropanoic acid
SMILESCC(CS(C)(=O)=O)C(=O)O
InChIInChI=1S/C5H10O4S/c1-4(5(6)7)3-10(2,8)9/h4H,3H2,1-2H3,(H,6,7)
InChIKeyAUWZNFBJMNOSEW-UHFFFAOYSA-N
XLogP-0.25
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 ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3'-Sulfonylbis(propanoic acid)
CID 80512
3-(Butylsulphonyl)-propanoic acid
CID 4290313
3-(Methylsulfonyl)propanoic acid
CID 120308
2-Methanesulfonyl-2-methylpropanoic acid
CID 213240
3-(Ethenesulfonyl)propanoic acid
CID 13931129
3-Methanesulfonyl-2,2-dimethylpropanoic acid
CID 220247
2-(Butane-1-sulfonyl)acetic acid
CID 5302379
2-(Propane-2-sulfonyl)propanoic acid
CID 24692632
2-(Propane-1-sulfonyl)propanoic acid
CID 24701506
3-(2-Methylpropanesulfonyl)propanoic acid
CID 24710331
3-Methanesulfinylpropanoic acid
CID 13155031
4-Methanesulfonylbutanoic acid
CID 17866982

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-methylsulfonylpropanoic acid?
The IUPAC name of 2-methyl-3-methylsulfonylpropanoic acid (CID 22142344) is 2-methyl-3-methylsulfonylpropanoic acid.
What is the SMILES notation for 2-methyl-3-methylsulfonylpropanoic acid?
The canonical SMILES for 2-methyl-3-methylsulfonylpropanoic acid is CC(CS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-methyl-3-methylsulfonylpropanoic acid?
The InChIKey is AUWZNFBJMNOSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4S/c1-4(5(6)7)3-10(2,8)9/h4H,3H2,1-2H3,(H,6,7).
What are the key properties of 2-methyl-3-methylsulfonylpropanoic acid?
2-methyl-3-methylsulfonylpropanoic acid has a molecular weight of 166.20 g/mol, XLogP of -0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-methylsulfonylpropanoic acid is sourced from PubChem (CID 22142344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).