3-ethylsulfinyl-2-methylpropanoic acid

C6H12O3S — CID 61304739

IUPAC3-ethylsulfinyl-2-methylpropanoic acid
SMILESCCS(=O)CC(C)C(=O)O
InChIInChI=1S/C6H12O3S/c1-3-10(9)4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKeyZKSNJBYJIXOMCZ-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.48
Rot. Bonds4

About 3-ethylsulfinyl-2-methylpropanoic acid

3-ethylsulfinyl-2-methylpropanoic acid (PubChem CID 61304739) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is 3-ethylsulfinyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-ethylsulfinyl-2-methylpropanoic acid
PubChem CID61304739
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name3-ethylsulfinyl-2-methylpropanoic acid
SMILESCCS(=O)CC(C)C(=O)O
InChIInChI=1S/C6H12O3S/c1-3-10(9)4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKeyZKSNJBYJIXOMCZ-UHFFFAOYSA-N
XLogP0.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfinyl-2-methylpropanoic acid?
The IUPAC name of 3-ethylsulfinyl-2-methylpropanoic acid (CID 61304739) is 3-ethylsulfinyl-2-methylpropanoic acid.
What is the SMILES notation for 3-ethylsulfinyl-2-methylpropanoic acid?
The canonical SMILES for 3-ethylsulfinyl-2-methylpropanoic acid is CCS(=O)CC(C)C(=O)O.
What is the InChIKey of 3-ethylsulfinyl-2-methylpropanoic acid?
The InChIKey is ZKSNJBYJIXOMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-3-10(9)4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8).
What are the key properties of 3-ethylsulfinyl-2-methylpropanoic acid?
3-ethylsulfinyl-2-methylpropanoic acid has a molecular weight of 164.23 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfinyl-2-methylpropanoic acid is sourced from PubChem (CID 61304739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).