3-cyclopropyl-3-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)propanoic acid

C14H18O3S — CID 117420226

IUPAC3-cyclopropyl-3-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)propanoic acid
SMILESCSc1cc(C)c(O)cc1C(CC(=O)O)C1CC1
InChIInChI=1S/C14H18O3S/c1-8-5-13(18-2)11(6-12(8)15)10(7-14(16)17)9-3-4-9/h5-6,9-10,15H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyWTDKUDKZFOXNTN-UHFFFAOYSA-N
MW266.36 g/mol
LogP3.39
Rot. Bonds5

About 3-cyclopropyl-3-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)propanoic acid

3-cyclopropyl-3-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)propanoic acid (PubChem CID 117420226) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 3-cyclopropyl-3-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)propanoic acid
PubChem CID117420226
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name3-cyclopropyl-3-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)propanoic acid
SMILESCSc1cc(C)c(O)cc1C(CC(=O)O)C1CC1
InChIInChI=1S/C14H18O3S/c1-8-5-13(18-2)11(6-12(8)15)10(7-14(16)17)9-3-4-9/h5-6,9-10,15H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyWTDKUDKZFOXNTN-UHFFFAOYSA-N
XLogP3.39
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopropyl-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid
CID 117433647
3-cyclopropyl-3-(2-fluoro-3-hydroxy-5-methylphenyl)propanoic acid
CID 117348794
3-cyclopropyl-3-(4-hydroxy-3-methylphenyl)propanoic acid
CID 117314089
3-cyclopropyl-3-(2-fluoro-3,5-dimethylphenyl)propanoic acid
CID 117344917
3-cyclopropyl-3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid
CID 117477676
3-cyclopropyl-3-(5-hydroxy-4-methoxy-2,3-dimethylphenyl)propanoic acid
CID 117415157
3-cyclopropyl-3-(5-fluoro-2-hydroxyphenyl)propanoic acid
CID 117321663
3-cyclopropyl-3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)propanoic acid
CID 117457873
3-cyclopropyl-3-(2-hydroxy-4,5-dimethoxyphenyl)propanoic acid
CID 117419605
(3R)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)propanoic acid
CID 124582441
3-(5-tert-butyl-2-methylphenyl)-3-cyclopropylpropanoic acid
CID 82045643
3-cyclopropyl-3-(3-fluoro-4-methylsulfanylphenyl)propanoic acid
CID 117389246

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)propanoic acid?
The IUPAC name of 3-cyclopropyl-3-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)propanoic acid (CID 117420226) is 3-cyclopropyl-3-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)propanoic acid is CSc1cc(C)c(O)cc1C(CC(=O)O)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)propanoic acid?
The InChIKey is WTDKUDKZFOXNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-8-5-13(18-2)11(6-12(8)15)10(7-14(16)17)9-3-4-9/h5-6,9-10,15H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 3-cyclopropyl-3-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)propanoic acid?
3-cyclopropyl-3-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)propanoic acid has a molecular weight of 266.36 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 117420226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).