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

C12H13FO2S — CID 84800517

IUPAC1-(3-fluoro-4-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
SMILESCSc1ccc(C2(C(=O)O)CCC2)cc1F
InChIInChI=1S/C12H13FO2S/c1-16-10-4-3-8(7-9(10)13)12(11(14)15)5-2-6-12/h3-4,7H,2,5-6H2,1H3,(H,14,15)
InChIKeyHKFUPJPYSUKPNH-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.05
Rot. Bonds3

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

1-(3-fluoro-4-methylsulfanylphenyl)cyclobutane-1-carboxylic acid (PubChem CID 84800517) has the molecular formula C12H13FO2S and a molecular weight of 240.30 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylsulfanylphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-4-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
PubChem CID84800517
Molecular FormulaC12H13FO2S
Molecular Weight240.30 g/mol
Exact Mass240.06
IUPAC Name1-(3-fluoro-4-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
SMILESCSc1ccc(C2(C(=O)O)CCC2)cc1F
InChIInChI=1S/C12H13FO2S/c1-16-10-4-3-8(7-9(10)13)12(11(14)15)5-2-6-12/h3-4,7H,2,5-6H2,1H3,(H,14,15)
InChIKeyHKFUPJPYSUKPNH-UHFFFAOYSA-N
XLogP3.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3-fluoro-4-methylsulfanylphenyl)cyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-hydroxy-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid
CID 117384299
1-(4-methoxy-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
CID 117384290
1-(3-chloro-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid
CID 117430133
1-[4-(difluoromethyl)-3-fluorophenyl]cyclobutane-1-carboxylic acid
CID 117361935
1-(3-fluoro-4-hydroxyphenyl)cyclopentane-1-carboxylic acid
CID 82617664
1-(2,6-difluoro-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
CID 117399162
1-(3-fluoro-4-pentan-3-ylphenyl)cyclopentane-1-carboxylic acid
CID 117446490
1-[4-fluoro-3-(2-fluorophenyl)phenyl]cyclobutane-1-carboxylic acid
CID 117465606
1-(5-fluoro-2-methylsulfanylphenyl)cyclopentane-1-carboxylic acid
CID 117389251
1-(3-fluoro-4-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117352802
1-(3-methylsulfanyl-4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
CID 117461992
1-(3,4-diethylphenyl)cyclobutane-1-carboxylic acid
CID 117336681

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylsulfanylphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3-fluoro-4-methylsulfanylphenyl)cyclobutane-1-carboxylic acid (CID 84800517) is 1-(3-fluoro-4-methylsulfanylphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-4-methylsulfanylphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-4-methylsulfanylphenyl)cyclobutane-1-carboxylic acid is CSc1ccc(C2(C(=O)O)CCC2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylsulfanylphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is HKFUPJPYSUKPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO2S/c1-16-10-4-3-8(7-9(10)13)12(11(14)15)5-2-6-12/h3-4,7H,2,5-6H2,1H3,(H,14,15).
What are the key properties of 1-(3-fluoro-4-methylsulfanylphenyl)cyclobutane-1-carboxylic acid?
1-(3-fluoro-4-methylsulfanylphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 240.30 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylsulfanylphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 84800517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).