ethyl (E)-2-(difluoromethyl)-2-fluoro-4-(1H-imidazol-2-ylsulfanyl)but-3-enoate

C10H11F3N2O2S — CID 142252377

IUPACethyl (E)-2-(difluoromethyl)-2-fluoro-4-(1H-imidazol-2-ylsulfanyl)but-3-enoate
SMILESCCOC(=O)C(F)(/C=C/Sc1ncc[nH]1)C(F)F
InChIInChI=1S/C10H11F3N2O2S/c1-2-17-8(16)10(13,7(11)12)3-6-18-9-14-4-5-15-9/h3-7H,2H2,1H3,(H,14,15)/b6-3+
InChIKeyIMSWYKINOLMGPZ-ZZXKWVIFSA-N
MW280.27 g/mol
LogP2.55
Rot. Bonds6

About ethyl (E)-2-(difluoromethyl)-2-fluoro-4-(1H-imidazol-2-ylsulfanyl)but-3-enoate

ethyl (E)-2-(difluoromethyl)-2-fluoro-4-(1H-imidazol-2-ylsulfanyl)but-3-enoate (PubChem CID 142252377) has the molecular formula C10H11F3N2O2S and a molecular weight of 280.27 g/mol. Its IUPAC name is ethyl (E)-2-(difluoromethyl)-2-fluoro-4-(1H-imidazol-2-ylsulfanyl)but-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(difluoromethyl)-2-fluoro-4-(1H-imidazol-2-ylsulfanyl)but-3-enoate
PubChem CID142252377
Molecular FormulaC10H11F3N2O2S
Molecular Weight280.27 g/mol
Exact Mass280.05
IUPAC Nameethyl (E)-2-(difluoromethyl)-2-fluoro-4-(1H-imidazol-2-ylsulfanyl)but-3-enoate
SMILESCCOC(=O)C(F)(/C=C/Sc1ncc[nH]1)C(F)F
InChIInChI=1S/C10H11F3N2O2S/c1-2-17-8(16)10(13,7(11)12)3-6-18-9-14-4-5-15-9/h3-7H,2H2,1H3,(H,14,15)/b6-3+
InChIKeyIMSWYKINOLMGPZ-ZZXKWVIFSA-N
XLogP2.55
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Difluoro-[(1H-imidazol-2-ylsulfanyl)]-acetic acid ethyl ester
CID 99982872
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
Difluoro-[(1H-imidazole-2-sulfinyl)]-acetic acid ethyl ester
CID 102567973
ethyl 2-fluoro-2-(1H-imidazol-2-ylsulfanyl)acetate
CID 107778954
Methyl 2-((1H-imidazol-2-yl)thio)acetate
CID 45120766
ethyl (2E)-2-hydroxyimino-3-(1H-imidazol-2-ylsulfanyl)propanoate
CID 59068772
ethyl prop-2-enoate;2-methylsulfanyl-1H-imidazole
CID 160518148
methyl 4-(1H-imidazol-2-ylsulfanyl)butanoate
CID 13042254
butyl 2-(1H-imidazol-2-ylsulfanyl)acetate
CID 84412503
2-ethoxyethyl 2-(1H-imidazol-2-ylsulfanyl)acetate
CID 84412504
propyl 2-(1H-imidazol-2-ylsulfanyl)acetate
CID 84412509

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(difluoromethyl)-2-fluoro-4-(1H-imidazol-2-ylsulfanyl)but-3-enoate?
The IUPAC name of ethyl (E)-2-(difluoromethyl)-2-fluoro-4-(1H-imidazol-2-ylsulfanyl)but-3-enoate (CID 142252377) is ethyl (E)-2-(difluoromethyl)-2-fluoro-4-(1H-imidazol-2-ylsulfanyl)but-3-enoate.
What is the SMILES notation for ethyl (E)-2-(difluoromethyl)-2-fluoro-4-(1H-imidazol-2-ylsulfanyl)but-3-enoate?
The canonical SMILES for ethyl (E)-2-(difluoromethyl)-2-fluoro-4-(1H-imidazol-2-ylsulfanyl)but-3-enoate is CCOC(=O)C(F)(/C=C/Sc1ncc[nH]1)C(F)F.
What is the InChIKey of ethyl (E)-2-(difluoromethyl)-2-fluoro-4-(1H-imidazol-2-ylsulfanyl)but-3-enoate?
The InChIKey is IMSWYKINOLMGPZ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C10H11F3N2O2S/c1-2-17-8(16)10(13,7(11)12)3-6-18-9-14-4-5-15-9/h3-7H,2H2,1H3,(H,14,15)/b6-3+.
What are the key properties of ethyl (E)-2-(difluoromethyl)-2-fluoro-4-(1H-imidazol-2-ylsulfanyl)but-3-enoate?
ethyl (E)-2-(difluoromethyl)-2-fluoro-4-(1H-imidazol-2-ylsulfanyl)but-3-enoate has a molecular weight of 280.27 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(difluoromethyl)-2-fluoro-4-(1H-imidazol-2-ylsulfanyl)but-3-enoate is sourced from PubChem (CID 142252377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).