4-phenyl-2-propan-2-ylsulfinylbutanoic acid

C13H18O3S — CID 123112541

IUPAC4-phenyl-2-propan-2-ylsulfinylbutanoic acid
SMILESCC(C)S(=O)C(CCc1ccccc1)C(=O)O
InChIInChI=1S/C13H18O3S/c1-10(2)17(16)12(13(14)15)9-8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,14,15)
InChIKeyXIXZQCYZMSGODC-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.23
Rot. Bonds6

About 4-phenyl-2-propan-2-ylsulfinylbutanoic acid

4-phenyl-2-propan-2-ylsulfinylbutanoic acid (PubChem CID 123112541) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 4-phenyl-2-propan-2-ylsulfinylbutanoic acid.

Molecular Properties

Compound Name4-phenyl-2-propan-2-ylsulfinylbutanoic acid
PubChem CID123112541
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name4-phenyl-2-propan-2-ylsulfinylbutanoic acid
SMILESCC(C)S(=O)C(CCc1ccccc1)C(=O)O
InChIInChI=1S/C13H18O3S/c1-10(2)17(16)12(13(14)15)9-8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,14,15)
InChIKeyXIXZQCYZMSGODC-UHFFFAOYSA-N
XLogP2.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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

2-methyl-4-phenylbutanoic acid
CID 66896591
2-[2-(methylamino)-2-oxoethyl]sulfinyl-4-phenylbutanoic acid
CID 123119726
2-(3-carboxypropylsulfinyl)-4-phenylbutanoic acid
CID 123123329
1-hydroxy-2-methyl-1-oxo-5-phenylpentane-3-sulfinate
CID 57316693
4-phenyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid
CID 123118870
2,4-dimethyl-6-phenylhexanoic acid
CID 174481116
2-(1-amino-1-oxopropan-2-yl)sulfinyl-3-phenylpropanoic acid
CID 54883315
2-[1-oxo-1-(propylamino)propan-2-yl]sulfinyl-3-phenylpropanoic acid
CID 60982139
N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 6933208
2-ethyl-4-phenylbutanoic acid;hydrochloride
CID 174946521
2-methyl-1,4-diphenylbutan-1-one
CID 11413736
N-(4-phenylbutan-2-yl)-2-sulfanylacetamide
CID 60650069

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-propan-2-ylsulfinylbutanoic acid?
The IUPAC name of 4-phenyl-2-propan-2-ylsulfinylbutanoic acid (CID 123112541) is 4-phenyl-2-propan-2-ylsulfinylbutanoic acid.
What is the SMILES notation for 4-phenyl-2-propan-2-ylsulfinylbutanoic acid?
The canonical SMILES for 4-phenyl-2-propan-2-ylsulfinylbutanoic acid is CC(C)S(=O)C(CCc1ccccc1)C(=O)O.
What is the InChIKey of 4-phenyl-2-propan-2-ylsulfinylbutanoic acid?
The InChIKey is XIXZQCYZMSGODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-10(2)17(16)12(13(14)15)9-8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,14,15).
What are the key properties of 4-phenyl-2-propan-2-ylsulfinylbutanoic acid?
4-phenyl-2-propan-2-ylsulfinylbutanoic acid has a molecular weight of 254.35 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-propan-2-ylsulfinylbutanoic acid is sourced from PubChem (CID 123112541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).