4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid

C11H12F2O2S — CID 117367788

IUPAC4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid
SMILESCSc1c(F)cc(CCCC(=O)O)cc1F
InChIInChI=1S/C11H12F2O2S/c1-16-11-8(12)5-7(6-9(11)13)3-2-4-10(14)15/h5-6H,2-4H2,1H3,(H,14,15)
InChIKeyRBOLNVTYIDJNEQ-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.09
Rot. Bonds5

About 4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid

4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid (PubChem CID 117367788) has the molecular formula C11H12F2O2S and a molecular weight of 246.28 g/mol. Its IUPAC name is 4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid.

Molecular Properties

Compound Name4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid
PubChem CID117367788
Molecular FormulaC11H12F2O2S
Molecular Weight246.28 g/mol
Exact Mass246.05
IUPAC Name4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid
SMILESCSc1c(F)cc(CCCC(=O)O)cc1F
InChIInChI=1S/C11H12F2O2S/c1-16-11-8(12)5-7(6-9(11)13)3-2-4-10(14)15/h5-6H,2-4H2,1H3,(H,14,15)
InChIKeyRBOLNVTYIDJNEQ-UHFFFAOYSA-N
XLogP3.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,5-difluoro-4-hydroxyphenyl)butanoic acid
CID 117307682
8-(3,5-difluoro-4-hydroxyphenyl)octanoic acid
CID 70316080
5-(3-carboxypropyl)-3-fluoro-2-methoxybenzoic acid
CID 117393487
2-(3,5-difluoro-4-methylsulfanylphenyl)ethanamine
CID 63818519
4-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)butanoic acid
CID 117388529
4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid
CID 117428637
4-(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)butanoic acid
CID 117380669
5-(3-fluoro-4-methylphenyl)pentanoic acid
CID 169495010
4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 95447270
3-(3,5-difluoro-4-methylsulfanylphenyl)-2,2-dimethylpropanoic acid
CID 117404944
4-(3-bromo-4-fluoro-5-methylphenyl)butanoic acid
CID 117439547
4-amino-4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid
CID 117407125

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid?
The IUPAC name of 4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid (CID 117367788) is 4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid.
What is the SMILES notation for 4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid?
The canonical SMILES for 4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid is CSc1c(F)cc(CCCC(=O)O)cc1F.
What is the InChIKey of 4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid?
The InChIKey is RBOLNVTYIDJNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2S/c1-16-11-8(12)5-7(6-9(11)13)3-2-4-10(14)15/h5-6H,2-4H2,1H3,(H,14,15).
What are the key properties of 4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid?
4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid has a molecular weight of 246.28 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid is sourced from PubChem (CID 117367788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).