ethyl 1-fluorosulfanyl-4-methylimidazole-2-carboxylate

C7H9FN2O2S — CID 142317096

IUPACethyl 1-fluorosulfanyl-4-methylimidazole-2-carboxylate
SMILESCCOC(=O)c1nc(C)cn1SF
InChIInChI=1S/C7H9FN2O2S/c1-3-12-7(11)6-9-5(2)4-10(6)13-8/h4H,3H2,1-2H3
InChIKeyRMQMKPNFRDTDNV-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.75
Rot. Bonds3

About ethyl 1-fluorosulfanyl-4-methylimidazole-2-carboxylate

ethyl 1-fluorosulfanyl-4-methylimidazole-2-carboxylate (PubChem CID 142317096) has the molecular formula C7H9FN2O2S and a molecular weight of 204.23 g/mol. Its IUPAC name is ethyl 1-fluorosulfanyl-4-methylimidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-fluorosulfanyl-4-methylimidazole-2-carboxylate
PubChem CID142317096
Molecular FormulaC7H9FN2O2S
Molecular Weight204.23 g/mol
Exact Mass204.04
IUPAC Nameethyl 1-fluorosulfanyl-4-methylimidazole-2-carboxylate
SMILESCCOC(=O)c1nc(C)cn1SF
InChIInChI=1S/C7H9FN2O2S/c1-3-12-7(11)6-9-5(2)4-10(6)13-8/h4H,3H2,1-2H3
InChIKeyRMQMKPNFRDTDNV-UHFFFAOYSA-N
XLogP1.75
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 156515833
ethyl 5-bromo-1-fluorosulfanyl-1,2,4-triazole-3-carboxylate
CID 156647090
ethyl 4-amino-1-methylimidazole-2-carboxylate;hydrochloride
CID 22349687
ethyl 6-fluoro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate
CID 118674805
ethyl 5-bromo-1-fluorosulfanylpyrrolo[2,3-b]pyridine-3-carboxylate
CID 153403522
diethyl imidazole-1,2-dicarboxylate
CID 23185165
ethyl 1-(1-amino-2,2,2-trifluoroethyl)imidazole-2-carboxylate
CID 177061168
ethyl 6-methyl-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate
CID 118674755
ethyl 5-amino-4-fluoro-1-methylimidazole-2-carboxylate
CID 71743160
ethyl 4-amino-5-fluoro-1-methylimidazole-2-carboxylate
CID 71743159
ethyl 1-tert-butylimidazole-2-carboxylate
CID 132990489
ethyl 2-(fluoromethyl)pyrazole-3-carboxylate
CID 140995866

Frequently Asked Questions

What is the IUPAC name of ethyl 1-fluorosulfanyl-4-methylimidazole-2-carboxylate?
The IUPAC name of ethyl 1-fluorosulfanyl-4-methylimidazole-2-carboxylate (CID 142317096) is ethyl 1-fluorosulfanyl-4-methylimidazole-2-carboxylate.
What is the SMILES notation for ethyl 1-fluorosulfanyl-4-methylimidazole-2-carboxylate?
The canonical SMILES for ethyl 1-fluorosulfanyl-4-methylimidazole-2-carboxylate is CCOC(=O)c1nc(C)cn1SF.
What is the InChIKey of ethyl 1-fluorosulfanyl-4-methylimidazole-2-carboxylate?
The InChIKey is RMQMKPNFRDTDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FN2O2S/c1-3-12-7(11)6-9-5(2)4-10(6)13-8/h4H,3H2,1-2H3.
What are the key properties of ethyl 1-fluorosulfanyl-4-methylimidazole-2-carboxylate?
ethyl 1-fluorosulfanyl-4-methylimidazole-2-carboxylate has a molecular weight of 204.23 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-fluorosulfanyl-4-methylimidazole-2-carboxylate is sourced from PubChem (CID 142317096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).