ethyl 4-(trifluoromethylsulfanyl)benzenecarboximidate

C10H10F3NOS — CID 60985373

IUPACethyl 4-(trifluoromethylsulfanyl)benzenecarboximidate
SMILES[H]/N=C(\OCC)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C10H10F3NOS/c1-2-15-9(14)7-3-5-8(6-4-7)16-10(11,12)13/h3-6,14H,2H2,1H3/b14-9-
InChIKeyOJMYJRBQXBJEQM-ZROIWOOFSA-N
MW249.26 g/mol
LogP3.66
Rot. Bonds3

About ethyl 4-(trifluoromethylsulfanyl)benzenecarboximidate

ethyl 4-(trifluoromethylsulfanyl)benzenecarboximidate (PubChem CID 60985373) has the molecular formula C10H10F3NOS and a molecular weight of 249.26 g/mol. Its IUPAC name is ethyl 4-(trifluoromethylsulfanyl)benzenecarboximidate.

Molecular Properties

Compound Nameethyl 4-(trifluoromethylsulfanyl)benzenecarboximidate
PubChem CID60985373
Molecular FormulaC10H10F3NOS
Molecular Weight249.26 g/mol
Exact Mass249.04
IUPAC Nameethyl 4-(trifluoromethylsulfanyl)benzenecarboximidate
SMILES[H]/N=C(\OCC)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C10H10F3NOS/c1-2-15-9(14)7-3-5-8(6-4-7)16-10(11,12)13/h3-6,14H,2H2,1H3/b14-9-
InChIKeyOJMYJRBQXBJEQM-ZROIWOOFSA-N
XLogP3.66
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 4-(trifluoromethylsulfanyl)benzenecarboximidate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(trifluoromethylsulfanyl)benzenecarboximidate?
The IUPAC name of ethyl 4-(trifluoromethylsulfanyl)benzenecarboximidate (CID 60985373) is ethyl 4-(trifluoromethylsulfanyl)benzenecarboximidate.
What is the SMILES notation for ethyl 4-(trifluoromethylsulfanyl)benzenecarboximidate?
The canonical SMILES for ethyl 4-(trifluoromethylsulfanyl)benzenecarboximidate is [H]/N=C(\OCC)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of ethyl 4-(trifluoromethylsulfanyl)benzenecarboximidate?
The InChIKey is OJMYJRBQXBJEQM-ZROIWOOFSA-N. The full InChI is InChI=1S/C10H10F3NOS/c1-2-15-9(14)7-3-5-8(6-4-7)16-10(11,12)13/h3-6,14H,2H2,1H3/b14-9-.
What are the key properties of ethyl 4-(trifluoromethylsulfanyl)benzenecarboximidate?
ethyl 4-(trifluoromethylsulfanyl)benzenecarboximidate has a molecular weight of 249.26 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(trifluoromethylsulfanyl)benzenecarboximidate is sourced from PubChem (CID 60985373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).