ethyl 3-[[3-(trifluoromethylsulfanyl)phenyl]methoxycarbonylimino]butanoate

C15H16F3NO4S — CID 57261281

IUPACethyl 3-[[3-(trifluoromethylsulfanyl)phenyl]methoxycarbonylimino]butanoate
SMILESCCOC(=O)CC(C)=NC(=O)OCc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C15H16F3NO4S/c1-3-22-13(20)7-10(2)19-14(21)23-9-11-5-4-6-12(8-11)24-15(16,17)18/h4-6,8H,3,7,9H2,1-2H3
InChIKeyALCWGSNCZMHJLN-UHFFFAOYSA-N
MW363.36 g/mol
LogP4.35
Rot. Bonds6

About ethyl 3-[[3-(trifluoromethylsulfanyl)phenyl]methoxycarbonylimino]butanoate

ethyl 3-[[3-(trifluoromethylsulfanyl)phenyl]methoxycarbonylimino]butanoate (PubChem CID 57261281) has the molecular formula C15H16F3NO4S and a molecular weight of 363.36 g/mol. Its IUPAC name is ethyl 3-[[3-(trifluoromethylsulfanyl)phenyl]methoxycarbonylimino]butanoate.

Molecular Properties

Compound Nameethyl 3-[[3-(trifluoromethylsulfanyl)phenyl]methoxycarbonylimino]butanoate
PubChem CID57261281
Molecular FormulaC15H16F3NO4S
Molecular Weight363.36 g/mol
Exact Mass363.08
IUPAC Nameethyl 3-[[3-(trifluoromethylsulfanyl)phenyl]methoxycarbonylimino]butanoate
SMILESCCOC(=O)CC(C)=NC(=O)OCc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C15H16F3NO4S/c1-3-22-13(20)7-10(2)19-14(21)23-9-11-5-4-6-12(8-11)24-15(16,17)18/h4-6,8H,3,7,9H2,1-2H3
InChIKeyALCWGSNCZMHJLN-UHFFFAOYSA-N
XLogP4.35
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 3-[[3-(trifluoromethylsulfanyl)phenyl]methoxycarbonylimino]butanoate 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

ethyl 3-[[3-(trifluoromethyl)phenyl]methoxycarbonylimino]butanoate
CID 57304810
ethyl (E)-2-fluoro-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoate
CID 66982684
[3-(trifluoromethylsulfanyl)phenyl]methyl formate
CID 87119483
benzyl N-[3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]carbamate
CID 169472113
ethyl 4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoate
CID 3799100
ethyl 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 62393798
1-[3-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 21325272
ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 45156320
ethyl 5-[[3-(trifluoromethylsulfanyl)phenoxy]methyl]-1,2-oxazole-3-carboxylate
CID 90325851
(3-bromophenyl)methyl 3-oxobutanoate
CID 138594120
benzyl benzoate;ethyl 3-oxobutanoate
CID 174984121
ethyl 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 62396972

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-(trifluoromethylsulfanyl)phenyl]methoxycarbonylimino]butanoate?
The IUPAC name of ethyl 3-[[3-(trifluoromethylsulfanyl)phenyl]methoxycarbonylimino]butanoate (CID 57261281) is ethyl 3-[[3-(trifluoromethylsulfanyl)phenyl]methoxycarbonylimino]butanoate.
What is the SMILES notation for ethyl 3-[[3-(trifluoromethylsulfanyl)phenyl]methoxycarbonylimino]butanoate?
The canonical SMILES for ethyl 3-[[3-(trifluoromethylsulfanyl)phenyl]methoxycarbonylimino]butanoate is CCOC(=O)CC(C)=NC(=O)OCc1cccc(SC(F)(F)F)c1.
What is the InChIKey of ethyl 3-[[3-(trifluoromethylsulfanyl)phenyl]methoxycarbonylimino]butanoate?
The InChIKey is ALCWGSNCZMHJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO4S/c1-3-22-13(20)7-10(2)19-14(21)23-9-11-5-4-6-12(8-11)24-15(16,17)18/h4-6,8H,3,7,9H2,1-2H3.
What are the key properties of ethyl 3-[[3-(trifluoromethylsulfanyl)phenyl]methoxycarbonylimino]butanoate?
ethyl 3-[[3-(trifluoromethylsulfanyl)phenyl]methoxycarbonylimino]butanoate has a molecular weight of 363.36 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(trifluoromethylsulfanyl)phenyl]methoxycarbonylimino]butanoate is sourced from PubChem (CID 57261281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).