3-butylsulfinylpropanoic acid

C7H14O3S — CID 19105830

IUPAC3-butylsulfinylpropanoic acid
SMILESCCCCS(=O)CCC(=O)O
InChIInChI=1S/C7H14O3S/c1-2-3-5-11(10)6-4-7(8)9/h2-6H2,1H3,(H,8,9)
InChIKeyCMSHXDFXQHWCDQ-UHFFFAOYSA-N
MW178.25 g/mol
LogP1.01
Rot. Bonds6

About 3-butylsulfinylpropanoic acid

3-butylsulfinylpropanoic acid (PubChem CID 19105830) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 3-butylsulfinylpropanoic acid.

Molecular Properties

Compound Name3-butylsulfinylpropanoic acid
PubChem CID19105830
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name3-butylsulfinylpropanoic acid
SMILESCCCCS(=O)CCC(=O)O
InChIInChI=1S/C7H14O3S/c1-2-3-5-11(10)6-4-7(8)9/h2-6H2,1H3,(H,8,9)
InChIKeyCMSHXDFXQHWCDQ-UHFFFAOYSA-N
XLogP1.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butylsulfinylpropanoic acid?
The IUPAC name of 3-butylsulfinylpropanoic acid (CID 19105830) is 3-butylsulfinylpropanoic acid.
What is the SMILES notation for 3-butylsulfinylpropanoic acid?
The canonical SMILES for 3-butylsulfinylpropanoic acid is CCCCS(=O)CCC(=O)O.
What is the InChIKey of 3-butylsulfinylpropanoic acid?
The InChIKey is CMSHXDFXQHWCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-2-3-5-11(10)6-4-7(8)9/h2-6H2,1H3,(H,8,9).
What are the key properties of 3-butylsulfinylpropanoic acid?
3-butylsulfinylpropanoic acid has a molecular weight of 178.25 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfinylpropanoic acid is sourced from PubChem (CID 19105830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).