4-(4-propan-2-ylphenyl)sulfinylbutanoic acid

C13H18O3S — CID 61302941

IUPAC4-(4-propan-2-ylphenyl)sulfinylbutanoic acid
SMILESCC(C)c1ccc(S(=O)CCCC(=O)O)cc1
InChIInChI=1S/C13H18O3S/c1-10(2)11-5-7-12(8-6-11)17(16)9-3-4-13(14)15/h5-8,10H,3-4,9H2,1-2H3,(H,14,15)
InChIKeyPLOYAGQKBMTQJU-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.78
Rot. Bonds6

About 4-(4-propan-2-ylphenyl)sulfinylbutanoic acid

4-(4-propan-2-ylphenyl)sulfinylbutanoic acid (PubChem CID 61302941) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 4-(4-propan-2-ylphenyl)sulfinylbutanoic acid.

Molecular Properties

Compound Name4-(4-propan-2-ylphenyl)sulfinylbutanoic acid
PubChem CID61302941
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name4-(4-propan-2-ylphenyl)sulfinylbutanoic acid
SMILESCC(C)c1ccc(S(=O)CCCC(=O)O)cc1
InChIInChI=1S/C13H18O3S/c1-10(2)11-5-7-12(8-6-11)17(16)9-3-4-13(14)15/h5-8,10H,3-4,9H2,1-2H3,(H,14,15)
InChIKeyPLOYAGQKBMTQJU-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-propan-2-ylphenyl)sulfinylpentanoic acid
CID 61302550
5-(4-propan-2-ylphenyl)sulfinylpentanenitrile
CID 63791236
4-naphthalen-2-ylsulfinylbutanoic acid
CID 61302772
4-(4-propan-2-ylphenyl)sulfinylbutan-2-amine
CID 64659709
5-amino-5-(4-propan-2-ylphenyl)pentanoic acid
CID 54908179
hydroxylamine;7-[(S)-(4-methoxyphenyl)sulfinyl]heptanoic acid
CID 70154736
3-(4-hydroxyphenyl)sulfinylpropanoic acid
CID 70579893
N-(2-cyanoethyl)-N-methyl-3-(4-propan-2-ylphenyl)sulfinylpropanamide
CID 64692307
(2E)-2-[(4-propan-2-ylphenyl)methylidene]pentanedioic acid
CID 94770615
4-(N-methyl-4-propan-2-ylanilino)butanoic acid
CID 100518153
2-[4-[4-(dimethylamino)-4-oxobutyl]sulfinylphenyl]acetic acid
CID 64929572
cumene;octanoic acid
CID 174815768

Frequently Asked Questions

What is the IUPAC name of 4-(4-propan-2-ylphenyl)sulfinylbutanoic acid?
The IUPAC name of 4-(4-propan-2-ylphenyl)sulfinylbutanoic acid (CID 61302941) is 4-(4-propan-2-ylphenyl)sulfinylbutanoic acid.
What is the SMILES notation for 4-(4-propan-2-ylphenyl)sulfinylbutanoic acid?
The canonical SMILES for 4-(4-propan-2-ylphenyl)sulfinylbutanoic acid is CC(C)c1ccc(S(=O)CCCC(=O)O)cc1.
What is the InChIKey of 4-(4-propan-2-ylphenyl)sulfinylbutanoic acid?
The InChIKey is PLOYAGQKBMTQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-10(2)11-5-7-12(8-6-11)17(16)9-3-4-13(14)15/h5-8,10H,3-4,9H2,1-2H3,(H,14,15).
What are the key properties of 4-(4-propan-2-ylphenyl)sulfinylbutanoic acid?
4-(4-propan-2-ylphenyl)sulfinylbutanoic acid has a molecular weight of 254.35 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-ylphenyl)sulfinylbutanoic acid is sourced from PubChem (CID 61302941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).