1-(2,6-difluoro-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid

C12H12F2O2S — CID 117399162

IUPAC1-(2,6-difluoro-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
SMILESCSc1ccc(F)c(C2(C(=O)O)CCC2)c1F
InChIInChI=1S/C12H12F2O2S/c1-17-8-4-3-7(13)9(10(8)14)12(11(15)16)5-2-6-12/h3-4H,2,5-6H2,1H3,(H,15,16)
InChIKeyMATNUQRWBRUKBV-UHFFFAOYSA-N
MW258.29 g/mol
LogP3.19
Rot. Bonds3

About 1-(2,6-difluoro-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid

1-(2,6-difluoro-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid (PubChem CID 117399162) has the molecular formula C12H12F2O2S and a molecular weight of 258.29 g/mol. Its IUPAC name is 1-(2,6-difluoro-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,6-difluoro-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
PubChem CID117399162
Molecular FormulaC12H12F2O2S
Molecular Weight258.29 g/mol
Exact Mass258.05
IUPAC Name1-(2,6-difluoro-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
SMILESCSc1ccc(F)c(C2(C(=O)O)CCC2)c1F
InChIInChI=1S/C12H12F2O2S/c1-17-8-4-3-7(13)9(10(8)14)12(11(15)16)5-2-6-12/h3-4H,2,5-6H2,1H3,(H,15,16)
InChIKeyMATNUQRWBRUKBV-UHFFFAOYSA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3,6-trifluorophenyl)cyclopentane-1-carboxylic acid
CID 83412127
1-(2-fluoro-6-methylsulfanylphenyl)cyclopropane-1-carboxylic acid
CID 117325508
1-(3-fluoro-4-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
CID 84800517
1-[2,6-difluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid
CID 117393638
1-(2,6-difluoro-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117393652
2-[1-(2,6-difluoro-3-methylsulfanylphenyl)cyclopropyl]acetic acid
CID 117399171
1-(2,6-difluoro-3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid
CID 117352864
1-(3-fluoro-6-hydroxy-2-methylphenyl)cyclobutane-1-carboxylic acid
CID 117321649
1-(5-fluoro-2-methylsulfanylphenyl)cyclopentane-1-carboxylic acid
CID 117389251
1-(6-fluoro-2,3-dihydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117388633
1-(3-fluoro-6-hydroxy-2-methylphenyl)cyclopentane-1-carboxylic acid
CID 117348923
1-(6-chloro-3-fluoro-2-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117363611

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluoro-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2,6-difluoro-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid (CID 117399162) is 1-(2,6-difluoro-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2,6-difluoro-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2,6-difluoro-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid is CSc1ccc(F)c(C2(C(=O)O)CCC2)c1F.
What is the InChIKey of 1-(2,6-difluoro-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is MATNUQRWBRUKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O2S/c1-17-8-4-3-7(13)9(10(8)14)12(11(15)16)5-2-6-12/h3-4H,2,5-6H2,1H3,(H,15,16).
What are the key properties of 1-(2,6-difluoro-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid?
1-(2,6-difluoro-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 258.29 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluoro-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117399162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).