2-(2-tert-butylsulfonylethylsulfinyl)propanoic acid

C9H18O5S2 — CID 106728522

IUPAC2-(2-tert-butylsulfonylethylsulfinyl)propanoic acid
SMILESCC(C(=O)O)S(=O)CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C9H18O5S2/c1-7(8(10)11)15(12)5-6-16(13,14)9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)
InChIKeyUJMLWXXCGJQFGS-UHFFFAOYSA-N
MW270.37 g/mol
LogP0.42
Rot. Bonds5

About 2-(2-tert-butylsulfonylethylsulfinyl)propanoic acid

2-(2-tert-butylsulfonylethylsulfinyl)propanoic acid (PubChem CID 106728522) has the molecular formula C9H18O5S2 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-(2-tert-butylsulfonylethylsulfinyl)propanoic acid.

Molecular Properties

Compound Name2-(2-tert-butylsulfonylethylsulfinyl)propanoic acid
PubChem CID106728522
Molecular FormulaC9H18O5S2
Molecular Weight270.37 g/mol
Exact Mass270.06
IUPAC Name2-(2-tert-butylsulfonylethylsulfinyl)propanoic acid
SMILESCC(C(=O)O)S(=O)CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C9H18O5S2/c1-7(8(10)11)15(12)5-6-16(13,14)9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)
InChIKeyUJMLWXXCGJQFGS-UHFFFAOYSA-N
XLogP0.42
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-tert-butylsulfonylethylsulfinyl)butanoic acid
CID 106728544
2-(2-tert-butylsulfonylethyl)-3-methylbutanoic acid
CID 106727780
2-(2-tert-butylsulfonylethoxy)propanoic acid
CID 106721813
3-(2-tert-butylsulfonylethylsulfanyl)-2-methylpropanoic acid
CID 106721869
2-(3-cyano-3-methylbutyl)sulfinylpropanoic acid
CID 65252348
2-(2-tert-butylsulfonylethylsulfinyl)ethanamine
CID 106735658
2-(4,4,4-trifluorobutylsulfinyl)propanoic acid
CID 115517790
2-(2-tert-butylsulfonylethyl)pentanoic acid
CID 106727777
2-(2-propan-2-yloxyethylsulfinyl)propanoic acid
CID 61482943
4-tert-butylsulfonyl-2-methoxycarbonylbutanoic acid
CID 106736002
2-(2-aminoethyl)-4-tert-butylsulfonylbutanoic acid
CID 106736073
2-tert-butylsulfinylpropanoic acid
CID 61301967

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylsulfonylethylsulfinyl)propanoic acid?
The IUPAC name of 2-(2-tert-butylsulfonylethylsulfinyl)propanoic acid (CID 106728522) is 2-(2-tert-butylsulfonylethylsulfinyl)propanoic acid.
What is the SMILES notation for 2-(2-tert-butylsulfonylethylsulfinyl)propanoic acid?
The canonical SMILES for 2-(2-tert-butylsulfonylethylsulfinyl)propanoic acid is CC(C(=O)O)S(=O)CCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 2-(2-tert-butylsulfonylethylsulfinyl)propanoic acid?
The InChIKey is UJMLWXXCGJQFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5S2/c1-7(8(10)11)15(12)5-6-16(13,14)9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11).
What are the key properties of 2-(2-tert-butylsulfonylethylsulfinyl)propanoic acid?
2-(2-tert-butylsulfonylethylsulfinyl)propanoic acid has a molecular weight of 270.37 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylsulfonylethylsulfinyl)propanoic acid is sourced from PubChem (CID 106728522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).