2-[1-(2,6-difluoro-3-methylsulfanylphenyl)cyclopropyl]acetic acid

C12H12F2O2S — CID 117399171

IUPAC2-[1-(2,6-difluoro-3-methylsulfanylphenyl)cyclopropyl]acetic acid
SMILESCSc1ccc(F)c(C2(CC(=O)O)CC2)c1F
InChIInChI=1S/C12H12F2O2S/c1-17-8-3-2-7(13)10(11(8)14)12(4-5-12)6-9(15)16/h2-3H,4-6H2,1H3,(H,15,16)
InChIKeyPHZNRRDZIPVDJJ-UHFFFAOYSA-N
MW258.29 g/mol
LogP3.19
Rot. Bonds4

About 2-[1-(2,6-difluoro-3-methylsulfanylphenyl)cyclopropyl]acetic acid

2-[1-(2,6-difluoro-3-methylsulfanylphenyl)cyclopropyl]acetic acid (PubChem CID 117399171) has the molecular formula C12H12F2O2S and a molecular weight of 258.29 g/mol. Its IUPAC name is 2-[1-(2,6-difluoro-3-methylsulfanylphenyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,6-difluoro-3-methylsulfanylphenyl)cyclopropyl]acetic acid
PubChem CID117399171
Molecular FormulaC12H12F2O2S
Molecular Weight258.29 g/mol
Exact Mass258.05
IUPAC Name2-[1-(2,6-difluoro-3-methylsulfanylphenyl)cyclopropyl]acetic acid
SMILESCSc1ccc(F)c(C2(CC(=O)O)CC2)c1F
InChIInChI=1S/C12H12F2O2S/c1-17-8-3-2-7(13)10(11(8)14)12(4-5-12)6-9(15)16/h2-3H,4-6H2,1H3,(H,15,16)
InChIKeyPHZNRRDZIPVDJJ-UHFFFAOYSA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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

2-[1-(2,3,6-trifluorophenyl)cyclopropyl]acetic acid
CID 117331938
2-[1-(2,6-difluoro-3-methylsulfonylphenyl)cyclopropyl]acetic acid
CID 117468852
1-(2,6-difluoro-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
CID 117399162
2-[1-(2,5-difluoro-4-methylsulfanylphenyl)cyclopropyl]acetic acid
CID 117399174
2-[1-(2,3,4,5,6-pentafluorophenyl)cyclopropyl]acetic acid
CID 117419143
2-[1-(2-fluoro-3,6-dihydroxyphenyl)cyclopropyl]acetic acid
CID 84790843
2-[1-(2,6-difluoro-3,5-dihydroxyphenyl)cyclopropyl]acetic acid
CID 117361874
2-(2,6-difluoro-3-methylsulfanylphenyl)acetic acid
CID 117310716
2-[1-(4-bromo-2,6-difluorophenyl)cyclopropyl]acetic acid
CID 84814924
2-[1-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)cyclopropyl]acetic acid
CID 117400294
2-[1-(4-methoxy-3-methylsulfanylphenyl)cyclopropyl]acetic acid
CID 117384277
2-[1-(2-fluorophenyl)cyclopropyl]acetic acid
CID 82075914

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-difluoro-3-methylsulfanylphenyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(2,6-difluoro-3-methylsulfanylphenyl)cyclopropyl]acetic acid (CID 117399171) is 2-[1-(2,6-difluoro-3-methylsulfanylphenyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(2,6-difluoro-3-methylsulfanylphenyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(2,6-difluoro-3-methylsulfanylphenyl)cyclopropyl]acetic acid is CSc1ccc(F)c(C2(CC(=O)O)CC2)c1F.
What is the InChIKey of 2-[1-(2,6-difluoro-3-methylsulfanylphenyl)cyclopropyl]acetic acid?
The InChIKey is PHZNRRDZIPVDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O2S/c1-17-8-3-2-7(13)10(11(8)14)12(4-5-12)6-9(15)16/h2-3H,4-6H2,1H3,(H,15,16).
What are the key properties of 2-[1-(2,6-difluoro-3-methylsulfanylphenyl)cyclopropyl]acetic acid?
2-[1-(2,6-difluoro-3-methylsulfanylphenyl)cyclopropyl]acetic acid has a molecular weight of 258.29 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-difluoro-3-methylsulfanylphenyl)cyclopropyl]acetic acid is sourced from PubChem (CID 117399171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).