3-(2-tert-butylsulfonylethylsulfinyl)butanoic acid

C10H20O5S2 — CID 106728544

IUPAC3-(2-tert-butylsulfonylethylsulfinyl)butanoic acid
SMILESCC(CC(=O)O)S(=O)CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C10H20O5S2/c1-8(7-9(11)12)16(13)5-6-17(14,15)10(2,3)4/h8H,5-7H2,1-4H3,(H,11,12)
InChIKeyXIRAQPGURVENHV-UHFFFAOYSA-N
MW284.40 g/mol
LogP0.81
Rot. Bonds6

About 3-(2-tert-butylsulfonylethylsulfinyl)butanoic acid

3-(2-tert-butylsulfonylethylsulfinyl)butanoic acid (PubChem CID 106728544) has the molecular formula C10H20O5S2 and a molecular weight of 284.40 g/mol. Its IUPAC name is 3-(2-tert-butylsulfonylethylsulfinyl)butanoic acid.

Molecular Properties

Compound Name3-(2-tert-butylsulfonylethylsulfinyl)butanoic acid
PubChem CID106728544
Molecular FormulaC10H20O5S2
Molecular Weight284.40 g/mol
Exact Mass284.08
IUPAC Name3-(2-tert-butylsulfonylethylsulfinyl)butanoic acid
SMILESCC(CC(=O)O)S(=O)CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C10H20O5S2/c1-8(7-9(11)12)16(13)5-6-17(14,15)10(2,3)4/h8H,5-7H2,1-4H3,(H,11,12)
InChIKeyXIRAQPGURVENHV-UHFFFAOYSA-N
XLogP0.81
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-tert-butylsulfonylethylsulfinyl)propanoic acid
CID 106728522
3-(2-methoxyethylsulfinyl)butanoic acid
CID 61301794
3-octylsulfinylbutanoic acid
CID 66114161
3-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfinylbutanoic acid
CID 66115959
3-[(2-tert-butylsulfonylacetyl)amino]butanoic acid
CID 120522818
2-(2-tert-butylsulfonylethyl)-3-methylbutanoic acid
CID 106727780
3-(cyanomethylsulfinyl)butanoic acid
CID 66115066
3-(3-phenylpropylsulfinyl)butanoic acid
CID 66114813
3-[2-(2-methylpropylamino)-2-oxoethyl]sulfinylbutanoic acid
CID 66115059
2-(2-tert-butylsulfonylethylsulfinyl)ethanamine
CID 106735658
2-(2-tert-butylsulfonylethoxy)propanoic acid
CID 106721813
3-[2-(4-methoxyphenyl)ethylsulfinyl]butanoic acid
CID 66115946

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylsulfonylethylsulfinyl)butanoic acid?
The IUPAC name of 3-(2-tert-butylsulfonylethylsulfinyl)butanoic acid (CID 106728544) is 3-(2-tert-butylsulfonylethylsulfinyl)butanoic acid.
What is the SMILES notation for 3-(2-tert-butylsulfonylethylsulfinyl)butanoic acid?
The canonical SMILES for 3-(2-tert-butylsulfonylethylsulfinyl)butanoic acid is CC(CC(=O)O)S(=O)CCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 3-(2-tert-butylsulfonylethylsulfinyl)butanoic acid?
The InChIKey is XIRAQPGURVENHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O5S2/c1-8(7-9(11)12)16(13)5-6-17(14,15)10(2,3)4/h8H,5-7H2,1-4H3,(H,11,12).
What are the key properties of 3-(2-tert-butylsulfonylethylsulfinyl)butanoic acid?
3-(2-tert-butylsulfonylethylsulfinyl)butanoic acid has a molecular weight of 284.40 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylsulfonylethylsulfinyl)butanoic acid is sourced from PubChem (CID 106728544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).