2-methyl-2-methylsulfanylsulfonylpropanoic acid

C5H10O4S2 — CID 123728439

IUPAC2-methyl-2-methylsulfanylsulfonylpropanoic acid
SMILESCSS(=O)(=O)C(C)(C)C(=O)O
InChIInChI=1S/C5H10O4S2/c1-5(2,4(6)7)11(8,9)10-3/h1-3H3,(H,6,7)
InChIKeyZOCHIFKQYIJQAP-UHFFFAOYSA-N
MW198.26 g/mol
LogP0.54
Rot. Bonds3

About 2-methyl-2-methylsulfanylsulfonylpropanoic acid

2-methyl-2-methylsulfanylsulfonylpropanoic acid (PubChem CID 123728439) has the molecular formula C5H10O4S2 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2-methyl-2-methylsulfanylsulfonylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-methylsulfanylsulfonylpropanoic acid
PubChem CID123728439
Molecular FormulaC5H10O4S2
Molecular Weight198.26 g/mol
Exact Mass198.00
IUPAC Name2-methyl-2-methylsulfanylsulfonylpropanoic acid
SMILESCSS(=O)(=O)C(C)(C)C(=O)O
InChIInChI=1S/C5H10O4S2/c1-5(2,4(6)7)11(8,9)10-3/h1-3H3,(H,6,7)
InChIKeyZOCHIFKQYIJQAP-UHFFFAOYSA-N
XLogP0.54
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

2-Methanesulfonyl-2-methylpropanoic acid
CID 213240
2-(Methylsulfonyl)propanoic acid
CID 19085957
2-Methyl-3-sulfinopropanoic acid
CID 2828757
3-[(Methylsulfonyl)thio]propanoic acid
CID 5096287
CID 23205167
CID 23205167
Sodium 3-(2-carboxyethyldisulfanyl)propane-1-sulfinate
CID 23671729
Sodium 4-(2-carboxyethyldisulfanyl)butane-1-sulfinate
CID 23677899
2-(Ethylsulfonylsulfanylmethyl)-3,3,3-trifluoropropanoic acid
CID 151749785
3-Fluoro-2-methyl-2-methylsulfonylpropanoic acid
CID 176188521
3-(4-Sulfinobutyldisulfanyl)propanoic acid
CID 355168
o-(Oxysulfinyl)isobutyric acid
CID 123234427
2-(Fluorosulfonyl)-2-methylpropanoic acid
CID 165452861

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-methylsulfanylsulfonylpropanoic acid?
The IUPAC name of 2-methyl-2-methylsulfanylsulfonylpropanoic acid (CID 123728439) is 2-methyl-2-methylsulfanylsulfonylpropanoic acid.
What is the SMILES notation for 2-methyl-2-methylsulfanylsulfonylpropanoic acid?
The canonical SMILES for 2-methyl-2-methylsulfanylsulfonylpropanoic acid is CSS(=O)(=O)C(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-methylsulfanylsulfonylpropanoic acid?
The InChIKey is ZOCHIFKQYIJQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4S2/c1-5(2,4(6)7)11(8,9)10-3/h1-3H3,(H,6,7).
What are the key properties of 2-methyl-2-methylsulfanylsulfonylpropanoic acid?
2-methyl-2-methylsulfanylsulfonylpropanoic acid has a molecular weight of 198.26 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-methylsulfanylsulfonylpropanoic acid is sourced from PubChem (CID 123728439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).