ethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]acetate

C9H12F2N2O2S — CID 78828485

IUPACethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1nccn1C(F)F
InChIInChI=1S/C9H12F2N2O2S/c1-2-15-8(14)6-16-5-7-12-3-4-13(7)9(10)11/h3-4,9H,2,5-6H2,1H3
InChIKeyZHEGMUFPPBUUFQ-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.07
Rot. Bonds6

About ethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]acetate

ethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]acetate (PubChem CID 78828485) has the molecular formula C9H12F2N2O2S and a molecular weight of 250.27 g/mol. Its IUPAC name is ethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]acetate
PubChem CID78828485
Molecular FormulaC9H12F2N2O2S
Molecular Weight250.27 g/mol
Exact Mass250.06
IUPAC Nameethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1nccn1C(F)F
InChIInChI=1S/C9H12F2N2O2S/c1-2-15-8(14)6-16-5-7-12-3-4-13(7)9(10)11/h3-4,9H,2,5-6H2,1H3
InChIKeyZHEGMUFPPBUUFQ-UHFFFAOYSA-N
XLogP2.07
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]acetate?
The IUPAC name of ethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]acetate (CID 78828485) is ethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]acetate is CCOC(=O)CSCc1nccn1C(F)F.
What is the InChIKey of ethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]acetate?
The InChIKey is ZHEGMUFPPBUUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O2S/c1-2-15-8(14)6-16-5-7-12-3-4-13(7)9(10)11/h3-4,9H,2,5-6H2,1H3.
What are the key properties of ethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]acetate?
ethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]acetate has a molecular weight of 250.27 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]acetate is sourced from PubChem (CID 78828485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).