ethyl 2,2-difluoro-2-(1H-imidazol-2-ylsulfanyl)acetate

C7H8F2N2O2S — CID 99982872

IUPACethyl 2,2-difluoro-2-(1H-imidazol-2-ylsulfanyl)acetate
SMILESCCOC(=O)C(F)(F)Sc1ncc[nH]1
InChIInChI=1S/C7H8F2N2O2S/c1-2-13-5(12)7(8,9)14-6-10-3-4-11-6/h3-4H,2H2,1H3,(H,10,11)
InChIKeyAVIZSQJVURJZDS-UHFFFAOYSA-N
MW222.22 g/mol
LogP1.66
Rot. Bonds4

About ethyl 2,2-difluoro-2-(1H-imidazol-2-ylsulfanyl)acetate

ethyl 2,2-difluoro-2-(1H-imidazol-2-ylsulfanyl)acetate (PubChem CID 99982872) has the molecular formula C7H8F2N2O2S and a molecular weight of 222.22 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(1H-imidazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(1H-imidazol-2-ylsulfanyl)acetate
PubChem CID99982872
Molecular FormulaC7H8F2N2O2S
Molecular Weight222.22 g/mol
Exact Mass222.03
IUPAC Nameethyl 2,2-difluoro-2-(1H-imidazol-2-ylsulfanyl)acetate
SMILESCCOC(=O)C(F)(F)Sc1ncc[nH]1
InChIInChI=1S/C7H8F2N2O2S/c1-2-13-5(12)7(8,9)14-6-10-3-4-11-6/h3-4H,2H2,1H3,(H,10,11)
InChIKeyAVIZSQJVURJZDS-UHFFFAOYSA-N
XLogP1.66
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Imidazolium Trifluoroacetate
CID 67183781
Carboxymethylmercaptoimidazole
CID 68989223
2-(1,1,2-trifluoroethylsulfanyl)-1H-imidazole
CID 57426271
ethyl (E)-2-(difluoromethyl)-2-fluoro-4-(1H-imidazol-2-ylsulfanyl)but-3-enoate
CID 142252377
1H-imidazole;methyl 2,2,2-trifluoroacetate
CID 146470881
Methylcarbethoxythioimidazol
CID 129643796
2-Propanone, 1,1,1-trifluoro-3-(1H-imidazol-2-ylthio)-
CID 182838
3-(1H-imidazol-2-ylamino)propyl 2,2,2-trifluoroacetate
CID 88347323
2,2-difluoro-2-[(S)-1H-imidazol-2-ylsulfinyl]acetic acid
CID 99982930
2,2-difluoro-2-[(R)-1H-imidazol-2-ylsulfinyl]acetic acid
CID 99982934
ethyl 2,2-difluoro-2-[(S)-1H-imidazol-2-ylsulfinyl]acetate
CID 99982937
ethyl 2,2-difluoro-2-[(R)-1H-imidazol-2-ylsulfinyl]acetate
CID 99982940

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(1H-imidazol-2-ylsulfanyl)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(1H-imidazol-2-ylsulfanyl)acetate (CID 99982872) is ethyl 2,2-difluoro-2-(1H-imidazol-2-ylsulfanyl)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(1H-imidazol-2-ylsulfanyl)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(1H-imidazol-2-ylsulfanyl)acetate is CCOC(=O)C(F)(F)Sc1ncc[nH]1.
What is the InChIKey of ethyl 2,2-difluoro-2-(1H-imidazol-2-ylsulfanyl)acetate?
The InChIKey is AVIZSQJVURJZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2O2S/c1-2-13-5(12)7(8,9)14-6-10-3-4-11-6/h3-4H,2H2,1H3,(H,10,11).
What are the key properties of ethyl 2,2-difluoro-2-(1H-imidazol-2-ylsulfanyl)acetate?
ethyl 2,2-difluoro-2-(1H-imidazol-2-ylsulfanyl)acetate has a molecular weight of 222.22 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-(1H-imidazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 99982872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).