2-[1-(2,5-difluoro-4-methylsulfanylphenyl)cyclopropyl]acetic acid

C12H12F2O2S — CID 117399174

IUPAC2-[1-(2,5-difluoro-4-methylsulfanylphenyl)cyclopropyl]acetic acid
SMILESCSc1cc(F)c(C2(CC(=O)O)CC2)cc1F
InChIInChI=1S/C12H12F2O2S/c1-17-10-5-8(13)7(4-9(10)14)12(2-3-12)6-11(15)16/h4-5H,2-3,6H2,1H3,(H,15,16)
InChIKeyLRSCHIWHQVYMRW-UHFFFAOYSA-N
MW258.29 g/mol
LogP3.19
Rot. Bonds4

About 2-[1-(2,5-difluoro-4-methylsulfanylphenyl)cyclopropyl]acetic acid

2-[1-(2,5-difluoro-4-methylsulfanylphenyl)cyclopropyl]acetic acid (PubChem CID 117399174) has the molecular formula C12H12F2O2S and a molecular weight of 258.29 g/mol. Its IUPAC name is 2-[1-(2,5-difluoro-4-methylsulfanylphenyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,5-difluoro-4-methylsulfanylphenyl)cyclopropyl]acetic acid
PubChem CID117399174
Molecular FormulaC12H12F2O2S
Molecular Weight258.29 g/mol
Exact Mass258.05
IUPAC Name2-[1-(2,5-difluoro-4-methylsulfanylphenyl)cyclopropyl]acetic acid
SMILESCSc1cc(F)c(C2(CC(=O)O)CC2)cc1F
InChIInChI=1S/C12H12F2O2S/c1-17-10-5-8(13)7(4-9(10)14)12(2-3-12)6-11(15)16/h4-5H,2-3,6H2,1H3,(H,15,16)
InChIKeyLRSCHIWHQVYMRW-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-(2,5-difluoro-4-methylsulfonylphenyl)cyclopropyl]acetic acid
CID 117468856
2-[1-(4-fluoro-2,5-dimethylphenyl)cyclopropyl]acetic acid
CID 84788583
1-(2,5-difluoro-4-methylsulfanylphenyl)cyclopropan-1-ol
CID 117308101
2-[1-(2,6-difluoro-3-methylsulfanylphenyl)cyclopropyl]acetic acid
CID 117399171
2-[1-(2-fluorophenyl)cyclopropyl]acetic acid
CID 82075914
2-[1-(4-methoxy-3-methylsulfanylphenyl)cyclopropyl]acetic acid
CID 117384277
2-[1-(2,3-dimethyl-5-methylsulfanylphenyl)cyclopropyl]acetic acid
CID 117379802
2-[1-[5-fluoro-4-methoxy-2-(methoxymethyl)phenyl]cyclopropyl]acetic acid
CID 117424192
2-[1-(5-fluoro-2-methylphenyl)cyclopropyl]acetic acid
CID 84780127
2-[1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]cyclopropyl]acetic acid
CID 117484005
2-[1-(5-ethyl-2,4-dihydroxyphenyl)cyclopropyl]acetic acid
CID 84798070
2-[1-(3,4-dimethoxy-2-methylsulfanylphenyl)cyclopropyl]acetic acid
CID 117453838

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-difluoro-4-methylsulfanylphenyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(2,5-difluoro-4-methylsulfanylphenyl)cyclopropyl]acetic acid (CID 117399174) is 2-[1-(2,5-difluoro-4-methylsulfanylphenyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(2,5-difluoro-4-methylsulfanylphenyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(2,5-difluoro-4-methylsulfanylphenyl)cyclopropyl]acetic acid is CSc1cc(F)c(C2(CC(=O)O)CC2)cc1F.
What is the InChIKey of 2-[1-(2,5-difluoro-4-methylsulfanylphenyl)cyclopropyl]acetic acid?
The InChIKey is LRSCHIWHQVYMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O2S/c1-17-10-5-8(13)7(4-9(10)14)12(2-3-12)6-11(15)16/h4-5H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 2-[1-(2,5-difluoro-4-methylsulfanylphenyl)cyclopropyl]acetic acid?
2-[1-(2,5-difluoro-4-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-(2,5-difluoro-4-methylsulfanylphenyl)cyclopropyl]acetic acid is sourced from PubChem (CID 117399174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).