3-(2-methylpropylsulfinyl)propanoic acid

C7H14O3S — CID 60981904

IUPAC3-(2-methylpropylsulfinyl)propanoic acid
SMILESCC(C)CS(=O)CCC(=O)O
InChIInChI=1S/C7H14O3S/c1-6(2)5-11(10)4-3-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
InChIKeyCQMGWTSZLAROKG-UHFFFAOYSA-N
MW178.25 g/mol
LogP0.87
Rot. Bonds5

About 3-(2-methylpropylsulfinyl)propanoic acid

3-(2-methylpropylsulfinyl)propanoic acid (PubChem CID 60981904) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 3-(2-methylpropylsulfinyl)propanoic acid.

Molecular Properties

Compound Name3-(2-methylpropylsulfinyl)propanoic acid
PubChem CID60981904
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name3-(2-methylpropylsulfinyl)propanoic acid
SMILESCC(C)CS(=O)CCC(=O)O
InChIInChI=1S/C7H14O3S/c1-6(2)5-11(10)4-3-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
InChIKeyCQMGWTSZLAROKG-UHFFFAOYSA-N
XLogP0.87
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropylsulfinyl)propanoic acid?
The IUPAC name of 3-(2-methylpropylsulfinyl)propanoic acid (CID 60981904) is 3-(2-methylpropylsulfinyl)propanoic acid.
What is the SMILES notation for 3-(2-methylpropylsulfinyl)propanoic acid?
The canonical SMILES for 3-(2-methylpropylsulfinyl)propanoic acid is CC(C)CS(=O)CCC(=O)O.
What is the InChIKey of 3-(2-methylpropylsulfinyl)propanoic acid?
The InChIKey is CQMGWTSZLAROKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-6(2)5-11(10)4-3-7(8)9/h6H,3-5H2,1-2H3,(H,8,9).
What are the key properties of 3-(2-methylpropylsulfinyl)propanoic acid?
3-(2-methylpropylsulfinyl)propanoic acid has a molecular weight of 178.25 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropylsulfinyl)propanoic acid is sourced from PubChem (CID 60981904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).