2,2-dimethyl-3-(2-methylsulfonylethylsulfinyl)propanoic acid

C8H16O5S2 — CID 79621898

IUPAC2,2-dimethyl-3-(2-methylsulfonylethylsulfinyl)propanoic acid
SMILESCC(C)(CS(=O)CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C8H16O5S2/c1-8(2,7(9)10)6-14(11)4-5-15(3,12)13/h4-6H2,1-3H3,(H,9,10)
InChIKeyRVKKYSYQPLSFNZ-UHFFFAOYSA-N
MW256.34 g/mol
LogP-0.11
Rot. Bonds6

About 2,2-dimethyl-3-(2-methylsulfonylethylsulfinyl)propanoic acid

2,2-dimethyl-3-(2-methylsulfonylethylsulfinyl)propanoic acid (PubChem CID 79621898) has the molecular formula C8H16O5S2 and a molecular weight of 256.34 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2-methylsulfonylethylsulfinyl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(2-methylsulfonylethylsulfinyl)propanoic acid
PubChem CID79621898
Molecular FormulaC8H16O5S2
Molecular Weight256.34 g/mol
Exact Mass256.04
IUPAC Name2,2-dimethyl-3-(2-methylsulfonylethylsulfinyl)propanoic acid
SMILESCC(C)(CS(=O)CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C8H16O5S2/c1-8(2,7(9)10)6-14(11)4-5-15(3,12)13/h4-6H2,1-3H3,(H,9,10)
InChIKeyRVKKYSYQPLSFNZ-UHFFFAOYSA-N
XLogP-0.11
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-(3-methylsulfonylpropylsulfinyl)propanoic acid
CID 81229258
1-(2-methylsulfonylethylsulfinyl)butan-2-one
CID 64636614
sodium 2-methylsulfonylethanesulfinate
CID 130538115
2-ethyl-2-methyl-4-methylsulfonylbutanoic acid
CID 62740267
2,2-dimethyl-3-[(2-methylphenyl)methylsulfinyl]propanoic acid
CID 79620791
2-(2-methylsulfonylethylsulfinyl)-2-phenylacetic acid
CID 106677371
2,2-dimethyl-5-(2-methylsulfonylethylsulfinyl)pentan-1-amine
CID 81328173
3-[(2-amino-4-methylsulfonylbutanoyl)amino]-2,2-dimethylpropanoic acid
CID 113307979
2,2-dimethyl-4-oxo-4-(trimethyl-λ4-sulfanyl)butanoic acid
CID 123815802
3-(2-methylsulfonylethylsulfinyl)propylcyclopentane
CID 75382392
2-methyl-2-(2-propylsulfonylethylsulfinyl)propanoic acid
CID 106728557
2-methyl-2-[[methyl(2-methylsulfonylethyl)amino]methyl]pentanoic acid
CID 79858388

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2-methylsulfonylethylsulfinyl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(2-methylsulfonylethylsulfinyl)propanoic acid (CID 79621898) is 2,2-dimethyl-3-(2-methylsulfonylethylsulfinyl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(2-methylsulfonylethylsulfinyl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(2-methylsulfonylethylsulfinyl)propanoic acid is CC(C)(CS(=O)CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(2-methylsulfonylethylsulfinyl)propanoic acid?
The InChIKey is RVKKYSYQPLSFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O5S2/c1-8(2,7(9)10)6-14(11)4-5-15(3,12)13/h4-6H2,1-3H3,(H,9,10).
What are the key properties of 2,2-dimethyl-3-(2-methylsulfonylethylsulfinyl)propanoic acid?
2,2-dimethyl-3-(2-methylsulfonylethylsulfinyl)propanoic acid has a molecular weight of 256.34 g/mol, XLogP of -0.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2-methylsulfonylethylsulfinyl)propanoic acid is sourced from PubChem (CID 79621898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).