2-[1-(4-methoxy-3-methylsulfanylphenyl)cyclopropyl]acetic acid

C13H16O3S — CID 117384277

IUPAC2-[1-(4-methoxy-3-methylsulfanylphenyl)cyclopropyl]acetic acid
SMILESCOc1ccc(C2(CC(=O)O)CC2)cc1SC
InChIInChI=1S/C13H16O3S/c1-16-10-4-3-9(7-11(10)17-2)13(5-6-13)8-12(14)15/h3-4,7H,5-6,8H2,1-2H3,(H,14,15)
InChIKeyPZCVZWFMCUWVAZ-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.92
Rot. Bonds5

About 2-[1-(4-methoxy-3-methylsulfanylphenyl)cyclopropyl]acetic acid

2-[1-(4-methoxy-3-methylsulfanylphenyl)cyclopropyl]acetic acid (PubChem CID 117384277) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 2-[1-(4-methoxy-3-methylsulfanylphenyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-methoxy-3-methylsulfanylphenyl)cyclopropyl]acetic acid
PubChem CID117384277
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name2-[1-(4-methoxy-3-methylsulfanylphenyl)cyclopropyl]acetic acid
SMILESCOc1ccc(C2(CC(=O)O)CC2)cc1SC
InChIInChI=1S/C13H16O3S/c1-16-10-4-3-9(7-11(10)17-2)13(5-6-13)8-12(14)15/h3-4,7H,5-6,8H2,1-2H3,(H,14,15)
InChIKeyPZCVZWFMCUWVAZ-UHFFFAOYSA-N
XLogP2.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(3-fluoro-4-methoxyphenyl)cyclopentyl]acetic acid
CID 82087894
2-[1-(4-methoxy-3-phenylphenyl)cyclopropyl]acetic acid
CID 117453777
1-(4-methoxy-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
CID 117384290
2-[1-(4-cyclopentyloxy-3-methoxyphenyl)cyclopropyl]acetic acid
CID 117469213
[1-(4-methoxy-3-methylsulfanylphenyl)cyclohexyl]methanamine
CID 117418161
2-[1-(2,3,4-trimethoxyphenyl)cyclopropyl]acetic acid
CID 115003452
2-[1-(3,4-dimethoxy-2-methylsulfanylphenyl)cyclopropyl]acetic acid
CID 117453838
2-[1-(3-methoxyphenyl)cyclopropyl]acetic acid
CID 82077265
2-[1-(3-bromo-5-methoxy-4-methylphenyl)cyclopropyl]acetic acid
CID 84816122
2-[1-(2,5-difluoro-4-methylsulfanylphenyl)cyclopropyl]acetic acid
CID 117399174
2-[1-(3,6-dimethoxy-2-propan-2-ylphenyl)cyclopropyl]acetic acid
CID 117446172
[1-(3-methoxy-4-methylsulfanylphenyl)cyclopropyl]methanamine
CID 117320792

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxy-3-methylsulfanylphenyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(4-methoxy-3-methylsulfanylphenyl)cyclopropyl]acetic acid (CID 117384277) is 2-[1-(4-methoxy-3-methylsulfanylphenyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(4-methoxy-3-methylsulfanylphenyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(4-methoxy-3-methylsulfanylphenyl)cyclopropyl]acetic acid is COc1ccc(C2(CC(=O)O)CC2)cc1SC.
What is the InChIKey of 2-[1-(4-methoxy-3-methylsulfanylphenyl)cyclopropyl]acetic acid?
The InChIKey is PZCVZWFMCUWVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-16-10-4-3-9(7-11(10)17-2)13(5-6-13)8-12(14)15/h3-4,7H,5-6,8H2,1-2H3,(H,14,15).
What are the key properties of 2-[1-(4-methoxy-3-methylsulfanylphenyl)cyclopropyl]acetic acid?
2-[1-(4-methoxy-3-methylsulfanylphenyl)cyclopropyl]acetic acid has a molecular weight of 252.33 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxy-3-methylsulfanylphenyl)cyclopropyl]acetic acid is sourced from PubChem (CID 117384277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).