2-(4-propan-2-ylsulfanylphenyl)butanoic acid

C13H18O2S — CID 16640883

IUPAC2-(4-propan-2-ylsulfanylphenyl)butanoic acid
SMILESCCC(C(=O)O)c1ccc(SC(C)C)cc1
InChIInChI=1S/C13H18O2S/c1-4-12(13(14)15)10-5-7-11(8-6-10)16-9(2)3/h5-9,12H,4H2,1-3H3,(H,14,15)
InChIKeyKMETYVJLYQENHS-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.77
Rot. Bonds5

About 2-(4-propan-2-ylsulfanylphenyl)butanoic acid

2-(4-propan-2-ylsulfanylphenyl)butanoic acid (PubChem CID 16640883) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 2-(4-propan-2-ylsulfanylphenyl)butanoic acid.

Molecular Properties

Compound Name2-(4-propan-2-ylsulfanylphenyl)butanoic acid
PubChem CID16640883
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name2-(4-propan-2-ylsulfanylphenyl)butanoic acid
SMILESCCC(C(=O)O)c1ccc(SC(C)C)cc1
InChIInChI=1S/C13H18O2S/c1-4-12(13(14)15)10-5-7-11(8-6-10)16-9(2)3/h5-9,12H,4H2,1-3H3,(H,14,15)
InChIKeyKMETYVJLYQENHS-UHFFFAOYSA-N
XLogP3.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(methoxymethylsulfanyl)phenyl]butanoic acid
CID 69059196
2-[4-(1-fluoroethyl)phenyl]butanoic acid
CID 175420495
(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
2-(4-sulfanylphenyl)butanoic acid
CID 19823895
2,3-diamino-3-(4-propan-2-ylsulfanylphenyl)propanoic acid
CID 116942259
2-(4-butan-2-ylphenyl)sulfanylpropanoic acid
CID 116852395
2-(4-benzoylphenyl)butanoic acid
CID 22621594
2-(4-nitrosophenyl)butanoic acid
CID 175674505
bis(4-propan-2-ylsulfanylphenyl)methanone
CID 134098559
2-[4-(1-hydroxyethyl)phenyl]sulfanylbutanoic acid
CID 64661810
(1S)-1-(4-propan-2-ylsulfanylphenyl)propan-1-amine
CID 95422491
2-(4-propan-2-ylsulfanylphenyl)propanoate
CID 78422660

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylsulfanylphenyl)butanoic acid?
The IUPAC name of 2-(4-propan-2-ylsulfanylphenyl)butanoic acid (CID 16640883) is 2-(4-propan-2-ylsulfanylphenyl)butanoic acid.
What is the SMILES notation for 2-(4-propan-2-ylsulfanylphenyl)butanoic acid?
The canonical SMILES for 2-(4-propan-2-ylsulfanylphenyl)butanoic acid is CCC(C(=O)O)c1ccc(SC(C)C)cc1.
What is the InChIKey of 2-(4-propan-2-ylsulfanylphenyl)butanoic acid?
The InChIKey is KMETYVJLYQENHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-4-12(13(14)15)10-5-7-11(8-6-10)16-9(2)3/h5-9,12H,4H2,1-3H3,(H,14,15).
What are the key properties of 2-(4-propan-2-ylsulfanylphenyl)butanoic acid?
2-(4-propan-2-ylsulfanylphenyl)butanoic acid has a molecular weight of 238.35 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylsulfanylphenyl)butanoic acid is sourced from PubChem (CID 16640883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).