1-(4-methoxy-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid

C13H16O3S — CID 117384290

IUPAC1-(4-methoxy-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1ccc(C2(C(=O)O)CCC2)cc1SC
InChIInChI=1S/C13H16O3S/c1-16-10-5-4-9(8-11(10)17-2)13(12(14)15)6-3-7-13/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyJOMMCKJOQGQGLX-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.92
Rot. Bonds4

About 1-(4-methoxy-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid

1-(4-methoxy-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid (PubChem CID 117384290) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 1-(4-methoxy-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxy-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
PubChem CID117384290
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name1-(4-methoxy-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1ccc(C2(C(=O)O)CCC2)cc1SC
InChIInChI=1S/C13H16O3S/c1-16-10-5-4-9(8-11(10)17-2)13(12(14)15)6-3-7-13/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyJOMMCKJOQGQGLX-UHFFFAOYSA-N
XLogP2.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

1-(3-fluoro-4-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
CID 84800517
2-[1-(4-methoxy-3-methylsulfanylphenyl)cyclopropyl]acetic acid
CID 117384277
1-(3-bromo-4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117498388
1-[3-[(dimethylamino)methyl]-4-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117412824
1-(4-cyclopropyloxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117410191
1-(3-hydroxy-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid
CID 117384299
1-(3-methoxy-4-propan-2-ylphenyl)cyclopentane-1-carboxylic acid
CID 117410626
1-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxylic acid
CID 16769454
1-(3-chloro-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid
CID 117430133
1-(3-methoxy-4-methylsulfonylphenyl)cyclobutane-1-carboxylic acid
CID 117457835
ethane;1-(3-hydroxy-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 143872791
1-(3-methyl-4-propan-2-yloxyphenyl)cyclobutane-1-carboxylic acid
CID 117373867

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(4-methoxy-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid (CID 117384290) is 1-(4-methoxy-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(4-methoxy-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(4-methoxy-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid is COc1ccc(C2(C(=O)O)CCC2)cc1SC.
What is the InChIKey of 1-(4-methoxy-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is JOMMCKJOQGQGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-16-10-5-4-9(8-11(10)17-2)13(12(14)15)6-3-7-13/h4-5,8H,3,6-7H2,1-2H3,(H,14,15).
What are the key properties of 1-(4-methoxy-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid?
1-(4-methoxy-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 252.33 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117384290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).