2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]acetic acid

C7H8F2N2O2S — CID 43088418

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1nccn1C(F)F
InChIInChI=1S/C7H8F2N2O2S/c8-7(9)11-2-1-10-5(11)3-14-4-6(12)13/h1-2,7H,3-4H2,(H,12,13)
InChIKeyOMXBNXBYJAKYEP-UHFFFAOYSA-N
MW222.22 g/mol
LogP1.60
Rot. Bonds5

About 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]acetic acid

2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]acetic acid (PubChem CID 43088418) has the molecular formula C7H8F2N2O2S and a molecular weight of 222.22 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]acetic acid
PubChem CID43088418
Molecular FormulaC7H8F2N2O2S
Molecular Weight222.22 g/mol
Exact Mass222.03
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1nccn1C(F)F
InChIInChI=1S/C7H8F2N2O2S/c8-7(9)11-2-1-10-5(11)3-14-4-6(12)13/h1-2,7H,3-4H2,(H,12,13)
InChIKeyOMXBNXBYJAKYEP-UHFFFAOYSA-N
XLogP1.60
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Ethyl-3-methylimidazolium Trifluoroacetate
CID 9815936
2-(((1-methyl-1H-imidazol-2-yl)methyl)sulfanyl)ethan-1-ol
CID 43502621
1,3-Diethylimidazolium trifluoroacetate
CID 15320282
[C1MIm]TfAc
CID 16726333
2-[2-(Trifluoromethyl)imidazol-1-yl]acetic acid
CID 68705435
1-Ethyl-3-methylimidazolium trifluoroacetate, for catalysis, >=97.0% (HPLC)
CID 124202680
1-(Difluoromethyl)imidazole-2-carboxylic acid
CID 131051811
Trifluoroacetic acid--1-ethyl-1H-imidazole (1/1)
CID 131885480
n-Methylimidazolium trifluoroacetate
CID 138112162
1-Ethyl-2,3-dimethylimidazol-3-ium;2,2,2-trifluoroacetate
CID 139944669
1-Ethenyl-3-ethylimidazol-3-ium;2,2,2-trifluoroacetate
CID 140124011
1,3-Dimethylimidazol-1-ium;2,2,2-trifluoroacetic acid
CID 146484624

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]acetic acid (CID 43088418) is 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]acetic acid is O=C(O)CSCc1nccn1C(F)F.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]acetic acid?
The InChIKey is OMXBNXBYJAKYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2O2S/c8-7(9)11-2-1-10-5(11)3-14-4-6(12)13/h1-2,7H,3-4H2,(H,12,13).
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]acetic acid?
2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]acetic acid has a molecular weight of 222.22 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 43088418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).