3-(3,5-difluoro-4-methylsulfanylphenyl)-2,2-dimethylpropanoic acid

C12H14F2O2S — CID 117404944

IUPAC3-(3,5-difluoro-4-methylsulfanylphenyl)-2,2-dimethylpropanoic acid
SMILESCSc1c(F)cc(CC(C)(C)C(=O)O)cc1F
InChIInChI=1S/C12H14F2O2S/c1-12(2,11(15)16)6-7-4-8(13)10(17-3)9(14)5-7/h4-5H,6H2,1-3H3,(H,15,16)
InChIKeyPOACOBGUWGTYFG-UHFFFAOYSA-N
MW260.30 g/mol
LogP3.34
Rot. Bonds4

About 3-(3,5-difluoro-4-methylsulfanylphenyl)-2,2-dimethylpropanoic acid

3-(3,5-difluoro-4-methylsulfanylphenyl)-2,2-dimethylpropanoic acid (PubChem CID 117404944) has the molecular formula C12H14F2O2S and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-(3,5-difluoro-4-methylsulfanylphenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3,5-difluoro-4-methylsulfanylphenyl)-2,2-dimethylpropanoic acid
PubChem CID117404944
Molecular FormulaC12H14F2O2S
Molecular Weight260.30 g/mol
Exact Mass260.07
IUPAC Name3-(3,5-difluoro-4-methylsulfanylphenyl)-2,2-dimethylpropanoic acid
SMILESCSc1c(F)cc(CC(C)(C)C(=O)O)cc1F
InChIInChI=1S/C12H14F2O2S/c1-12(2,11(15)16)6-7-4-8(13)10(17-3)9(14)5-7/h4-5H,6H2,1-3H3,(H,15,16)
InChIKeyPOACOBGUWGTYFG-UHFFFAOYSA-N
XLogP3.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-4-methylsulfanylphenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3,5-difluoro-4-methylsulfanylphenyl)-2,2-dimethylpropanoic acid (CID 117404944) is 3-(3,5-difluoro-4-methylsulfanylphenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3,5-difluoro-4-methylsulfanylphenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3,5-difluoro-4-methylsulfanylphenyl)-2,2-dimethylpropanoic acid is CSc1c(F)cc(CC(C)(C)C(=O)O)cc1F.
What is the InChIKey of 3-(3,5-difluoro-4-methylsulfanylphenyl)-2,2-dimethylpropanoic acid?
The InChIKey is POACOBGUWGTYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2S/c1-12(2,11(15)16)6-7-4-8(13)10(17-3)9(14)5-7/h4-5H,6H2,1-3H3,(H,15,16).
What are the key properties of 3-(3,5-difluoro-4-methylsulfanylphenyl)-2,2-dimethylpropanoic acid?
3-(3,5-difluoro-4-methylsulfanylphenyl)-2,2-dimethylpropanoic acid has a molecular weight of 260.30 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-4-methylsulfanylphenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117404944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).