3-(3-phenylpropylsulfinyl)butanoic acid

C13H18O3S — CID 66114813

IUPAC3-(3-phenylpropylsulfinyl)butanoic acid
SMILESCC(CC(=O)O)S(=O)CCCc1ccccc1
InChIInChI=1S/C13H18O3S/c1-11(10-13(14)15)17(16)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,11H,5,8-10H2,1H3,(H,14,15)
InChIKeyWHCLRCHWCHFWDJ-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.23
Rot. Bonds7

About 3-(3-phenylpropylsulfinyl)butanoic acid

3-(3-phenylpropylsulfinyl)butanoic acid (PubChem CID 66114813) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-(3-phenylpropylsulfinyl)butanoic acid.

Molecular Properties

Compound Name3-(3-phenylpropylsulfinyl)butanoic acid
PubChem CID66114813
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name3-(3-phenylpropylsulfinyl)butanoic acid
SMILESCC(CC(=O)O)S(=O)CCCc1ccccc1
InChIInChI=1S/C13H18O3S/c1-11(10-13(14)15)17(16)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,11H,5,8-10H2,1H3,(H,14,15)
InChIKeyWHCLRCHWCHFWDJ-UHFFFAOYSA-N
XLogP2.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(4-methoxyphenyl)ethylsulfinyl]butanoic acid
CID 66115946
3-(2-pyridin-2-ylethylsulfinyl)butanoic acid
CID 66115725
3-octylsulfinylbutanoic acid
CID 66114161
3-(2-phenylethylsulfanyl)butanoic acid
CID 66137365
heptylbenzene;3-methylbutanoic acid
CID 155109045
1-amino-4-phenyl-4-(3-phenylpropylsulfinyl)butan-2-one
CID 174380779
3-(2-methoxyethylsulfinyl)butanoic acid
CID 61301794
3-[(3-fluorophenyl)methylsulfinyl]butanoic acid
CID 66114827
3-(4-phenylbutylsulfonyl)butanoic acid
CID 114333686
3-[ethyl(3-phenylpropyl)amino]butanoic acid
CID 62826742
2-[(R)-4-phenylbutylsulfinyl]acetic acid
CID 124595116
2-(3-carboxypropylsulfinyl)-4-phenylbutanoic acid
CID 123123329

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylpropylsulfinyl)butanoic acid?
The IUPAC name of 3-(3-phenylpropylsulfinyl)butanoic acid (CID 66114813) is 3-(3-phenylpropylsulfinyl)butanoic acid.
What is the SMILES notation for 3-(3-phenylpropylsulfinyl)butanoic acid?
The canonical SMILES for 3-(3-phenylpropylsulfinyl)butanoic acid is CC(CC(=O)O)S(=O)CCCc1ccccc1.
What is the InChIKey of 3-(3-phenylpropylsulfinyl)butanoic acid?
The InChIKey is WHCLRCHWCHFWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-11(10-13(14)15)17(16)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,11H,5,8-10H2,1H3,(H,14,15).
What are the key properties of 3-(3-phenylpropylsulfinyl)butanoic acid?
3-(3-phenylpropylsulfinyl)butanoic acid has a molecular weight of 254.35 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylpropylsulfinyl)butanoic acid is sourced from PubChem (CID 66114813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).