2-(3-ethylsulfonylpropylsulfinyl)butanoic acid

C9H18O5S2 — CID 105355506

IUPAC2-(3-ethylsulfonylpropylsulfinyl)butanoic acid
SMILESCCC(C(=O)O)S(=O)CCCS(=O)(=O)CC
InChIInChI=1S/C9H18O5S2/c1-3-8(9(10)11)15(12)6-5-7-16(13,14)4-2/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeyLOWORCZOLDJERQ-UHFFFAOYSA-N
MW270.37 g/mol
LogP0.42
Rot. Bonds8

About 2-(3-ethylsulfonylpropylsulfinyl)butanoic acid

2-(3-ethylsulfonylpropylsulfinyl)butanoic acid (PubChem CID 105355506) has the molecular formula C9H18O5S2 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-(3-ethylsulfonylpropylsulfinyl)butanoic acid.

Molecular Properties

Compound Name2-(3-ethylsulfonylpropylsulfinyl)butanoic acid
PubChem CID105355506
Molecular FormulaC9H18O5S2
Molecular Weight270.37 g/mol
Exact Mass270.06
IUPAC Name2-(3-ethylsulfonylpropylsulfinyl)butanoic acid
SMILESCCC(C(=O)O)S(=O)CCCS(=O)(=O)CC
InChIInChI=1S/C9H18O5S2/c1-3-8(9(10)11)15(12)6-5-7-16(13,14)4-2/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeyLOWORCZOLDJERQ-UHFFFAOYSA-N
XLogP0.42
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonylpropylsulfinyl)butanoic acid?
The IUPAC name of 2-(3-ethylsulfonylpropylsulfinyl)butanoic acid (CID 105355506) is 2-(3-ethylsulfonylpropylsulfinyl)butanoic acid.
What is the SMILES notation for 2-(3-ethylsulfonylpropylsulfinyl)butanoic acid?
The canonical SMILES for 2-(3-ethylsulfonylpropylsulfinyl)butanoic acid is CCC(C(=O)O)S(=O)CCCS(=O)(=O)CC.
What is the InChIKey of 2-(3-ethylsulfonylpropylsulfinyl)butanoic acid?
The InChIKey is LOWORCZOLDJERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5S2/c1-3-8(9(10)11)15(12)6-5-7-16(13,14)4-2/h8H,3-7H2,1-2H3,(H,10,11).
What are the key properties of 2-(3-ethylsulfonylpropylsulfinyl)butanoic acid?
2-(3-ethylsulfonylpropylsulfinyl)butanoic acid has a molecular weight of 270.37 g/mol, XLogP of 0.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonylpropylsulfinyl)butanoic acid is sourced from PubChem (CID 105355506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).