2-[1-[4-(difluoromethylsulfanyl)phenyl]cyclopropyl]acetic acid

C12H12F2O2S — CID 117399175

IUPAC2-[1-[4-(difluoromethylsulfanyl)phenyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C12H12F2O2S/c13-11(14)17-9-3-1-8(2-4-9)12(5-6-12)7-10(15)16/h1-4,11H,5-7H2,(H,15,16)
InChIKeyQJDJWMIVVYNVGT-UHFFFAOYSA-N
MW258.29 g/mol
LogP3.51
Rot. Bonds5

About 2-[1-[4-(difluoromethylsulfanyl)phenyl]cyclopropyl]acetic acid

2-[1-[4-(difluoromethylsulfanyl)phenyl]cyclopropyl]acetic acid (PubChem CID 117399175) has the molecular formula C12H12F2O2S and a molecular weight of 258.29 g/mol. Its IUPAC name is 2-[1-[4-(difluoromethylsulfanyl)phenyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(difluoromethylsulfanyl)phenyl]cyclopropyl]acetic acid
PubChem CID117399175
Molecular FormulaC12H12F2O2S
Molecular Weight258.29 g/mol
Exact Mass258.05
IUPAC Name2-[1-[4-(difluoromethylsulfanyl)phenyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C12H12F2O2S/c13-11(14)17-9-3-1-8(2-4-9)12(5-6-12)7-10(15)16/h1-4,11H,5-7H2,(H,15,16)
InChIKeyQJDJWMIVVYNVGT-UHFFFAOYSA-N
XLogP3.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]cyclopropyl]acetic acid
CID 117107684
2-[1-(4-aminophenyl)cyclopentyl]acetic acid
CID 21077926
2-[1-(4-aminophenyl)cyclobutyl]acetic acid
CID 21077925
2-[1-[4-(methoxymethyl)phenyl]cyclopropyl]acetic acid
CID 84787396
2-[1-(3-chloro-4-fluorophenyl)cyclopropyl]acetic acid
CID 82391155
2-[1-(4-methylsulfonyloxyphenyl)cyclopropyl]acetic acid
CID 117428980
2-[1-(4-methoxy-3-methylsulfanylphenyl)cyclopropyl]acetic acid
CID 117384277
2-[1-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]cyclopropyl]acetic acid
CID 117438263
2-[3-(4-ethylsulfanylphenyl)oxetan-3-yl]acetic acid
CID 116871876
2-[1-(2,6-difluoro-3-methylsulfanylphenyl)cyclopropyl]acetic acid
CID 117399171
2-[1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid
CID 117491421
2-[1-[4-(thian-4-yl)phenyl]cyclopropyl]acetic acid
CID 117443081

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(difluoromethylsulfanyl)phenyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[4-(difluoromethylsulfanyl)phenyl]cyclopropyl]acetic acid (CID 117399175) is 2-[1-[4-(difluoromethylsulfanyl)phenyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[4-(difluoromethylsulfanyl)phenyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[4-(difluoromethylsulfanyl)phenyl]cyclopropyl]acetic acid is O=C(O)CC1(c2ccc(SC(F)F)cc2)CC1.
What is the InChIKey of 2-[1-[4-(difluoromethylsulfanyl)phenyl]cyclopropyl]acetic acid?
The InChIKey is QJDJWMIVVYNVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O2S/c13-11(14)17-9-3-1-8(2-4-9)12(5-6-12)7-10(15)16/h1-4,11H,5-7H2,(H,15,16).
What are the key properties of 2-[1-[4-(difluoromethylsulfanyl)phenyl]cyclopropyl]acetic acid?
2-[1-[4-(difluoromethylsulfanyl)phenyl]cyclopropyl]acetic acid has a molecular weight of 258.29 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(difluoromethylsulfanyl)phenyl]cyclopropyl]acetic acid is sourced from PubChem (CID 117399175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).