ethyl 2,2-difluoro-2-(1-methylimidazol-2-yl)sulfanylacetate

C8H10F2N2O2S — CID 99982966

IUPACethyl 2,2-difluoro-2-(1-methylimidazol-2-yl)sulfanylacetate
SMILESCCOC(=O)C(F)(F)Sc1nccn1C
InChIInChI=1S/C8H10F2N2O2S/c1-3-14-6(13)8(9,10)15-7-11-4-5-12(7)2/h4-5H,3H2,1-2H3
InChIKeyRITRIFQJNFHBAL-UHFFFAOYSA-N
MW236.24 g/mol
LogP1.67
Rot. Bonds4

About ethyl 2,2-difluoro-2-(1-methylimidazol-2-yl)sulfanylacetate

ethyl 2,2-difluoro-2-(1-methylimidazol-2-yl)sulfanylacetate (PubChem CID 99982966) has the molecular formula C8H10F2N2O2S and a molecular weight of 236.24 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(1-methylimidazol-2-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(1-methylimidazol-2-yl)sulfanylacetate
PubChem CID99982966
Molecular FormulaC8H10F2N2O2S
Molecular Weight236.24 g/mol
Exact Mass236.04
IUPAC Nameethyl 2,2-difluoro-2-(1-methylimidazol-2-yl)sulfanylacetate
SMILESCCOC(=O)C(F)(F)Sc1nccn1C
InChIInChI=1S/C8H10F2N2O2S/c1-3-14-6(13)8(9,10)15-7-11-4-5-12(7)2/h4-5H,3H2,1-2H3
InChIKeyRITRIFQJNFHBAL-UHFFFAOYSA-N
XLogP1.67
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2,2-difluoro-2-(1-methylimidazol-2-yl)sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Ethyl-3-methylimidazolium Trifluoroacetate
CID 9815936
2-(Imidazole-1-carbothioylsulfanyl)ethyl acetate;hydrochloride
CID 122182168
O-Ethyl S-(1-methyl-1H-imidazol-2-yl) thiocarbonate
CID 68132
Propionic acid, 2-methyl-2-(1-methylimidazol-2-ylthio)-
CID 3062573
Ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate;hydrochloride
CID 53303034
1,3-Diethylimidazolium trifluoroacetate
CID 15320282
(1-Ethyl-3-methylimidazol-3-ium-2-yl) 2,2,2-trifluoroacetate
CID 57454856
1-Methoxyethyl-3-methylimidazolium trifluoroacetate
CID 129847761
CID 154713158
CID 154713158
Diethyl (1-methyl-2-imidazolylthio)malonate
CID 7080021
Ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate
CID 11242009
[C1MIm]TfAc
CID 16726333

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(1-methylimidazol-2-yl)sulfanylacetate?
The IUPAC name of ethyl 2,2-difluoro-2-(1-methylimidazol-2-yl)sulfanylacetate (CID 99982966) is ethyl 2,2-difluoro-2-(1-methylimidazol-2-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(1-methylimidazol-2-yl)sulfanylacetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(1-methylimidazol-2-yl)sulfanylacetate is CCOC(=O)C(F)(F)Sc1nccn1C.
What is the InChIKey of ethyl 2,2-difluoro-2-(1-methylimidazol-2-yl)sulfanylacetate?
The InChIKey is RITRIFQJNFHBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N2O2S/c1-3-14-6(13)8(9,10)15-7-11-4-5-12(7)2/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-2-(1-methylimidazol-2-yl)sulfanylacetate?
ethyl 2,2-difluoro-2-(1-methylimidazol-2-yl)sulfanylacetate has a molecular weight of 236.24 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-(1-methylimidazol-2-yl)sulfanylacetate is sourced from PubChem (CID 99982966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).