ethyl 4-methylsulfanyl-3-[3-(trifluoromethyl)phenyl]iminobutanoate

C14H16F3NO2S — CID 90868852

IUPACethyl 4-methylsulfanyl-3-[3-(trifluoromethyl)phenyl]iminobutanoate
SMILESCCOC(=O)C/C(CSC)=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO2S/c1-3-20-13(19)8-12(9-21-2)18-11-6-4-5-10(7-11)14(15,16)17/h4-7H,3,8-9H2,1-2H3/b18-12-
InChIKeyPOCFQEDOWLPDMI-PDGQHHTCSA-N
MW319.35 g/mol
LogP4.09
Rot. Bonds6

About ethyl 4-methylsulfanyl-3-[3-(trifluoromethyl)phenyl]iminobutanoate

ethyl 4-methylsulfanyl-3-[3-(trifluoromethyl)phenyl]iminobutanoate (PubChem CID 90868852) has the molecular formula C14H16F3NO2S and a molecular weight of 319.35 g/mol. Its IUPAC name is ethyl 4-methylsulfanyl-3-[3-(trifluoromethyl)phenyl]iminobutanoate.

Molecular Properties

Compound Nameethyl 4-methylsulfanyl-3-[3-(trifluoromethyl)phenyl]iminobutanoate
PubChem CID90868852
Molecular FormulaC14H16F3NO2S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Nameethyl 4-methylsulfanyl-3-[3-(trifluoromethyl)phenyl]iminobutanoate
SMILESCCOC(=O)C/C(CSC)=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO2S/c1-3-20-13(19)8-12(9-21-2)18-11-6-4-5-10(7-11)14(15,16)17/h4-7H,3,8-9H2,1-2H3/b18-12-
InChIKeyPOCFQEDOWLPDMI-PDGQHHTCSA-N
XLogP4.09
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methylsulfanyl-3-[3-(trifluoromethyl)phenyl]iminobutanoate?
The IUPAC name of ethyl 4-methylsulfanyl-3-[3-(trifluoromethyl)phenyl]iminobutanoate (CID 90868852) is ethyl 4-methylsulfanyl-3-[3-(trifluoromethyl)phenyl]iminobutanoate.
What is the SMILES notation for ethyl 4-methylsulfanyl-3-[3-(trifluoromethyl)phenyl]iminobutanoate?
The canonical SMILES for ethyl 4-methylsulfanyl-3-[3-(trifluoromethyl)phenyl]iminobutanoate is CCOC(=O)C/C(CSC)=N/c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 4-methylsulfanyl-3-[3-(trifluoromethyl)phenyl]iminobutanoate?
The InChIKey is POCFQEDOWLPDMI-PDGQHHTCSA-N. The full InChI is InChI=1S/C14H16F3NO2S/c1-3-20-13(19)8-12(9-21-2)18-11-6-4-5-10(7-11)14(15,16)17/h4-7H,3,8-9H2,1-2H3/b18-12-.
What are the key properties of ethyl 4-methylsulfanyl-3-[3-(trifluoromethyl)phenyl]iminobutanoate?
ethyl 4-methylsulfanyl-3-[3-(trifluoromethyl)phenyl]iminobutanoate has a molecular weight of 319.35 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylsulfanyl-3-[3-(trifluoromethyl)phenyl]iminobutanoate is sourced from PubChem (CID 90868852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).