2-(ethoxymethylidene)-5-imino-4-[3-(trifluoromethyl)phenyl]thiolan-3-one

C14H12F3NO2S — CID 54379384

IUPAC2-(ethoxymethylidene)-5-imino-4-[3-(trifluoromethyl)phenyl]thiolan-3-one
SMILES[H]/N=C1\SC(=COCC)C(=O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12F3NO2S/c1-2-20-7-10-12(19)11(13(18)21-10)8-4-3-5-9(6-8)14(15,16)17/h3-7,11,18H,2H2,1H3/b10-7?,18-13-
InChIKeyUYWLHJOZIRCPEB-PJOCOESYSA-N
MW315.32 g/mol
LogP3.96
Rot. Bonds3

About 2-(ethoxymethylidene)-5-imino-4-[3-(trifluoromethyl)phenyl]thiolan-3-one

2-(ethoxymethylidene)-5-imino-4-[3-(trifluoromethyl)phenyl]thiolan-3-one (PubChem CID 54379384) has the molecular formula C14H12F3NO2S and a molecular weight of 315.32 g/mol. Its IUPAC name is 2-(ethoxymethylidene)-5-imino-4-[3-(trifluoromethyl)phenyl]thiolan-3-one.

Molecular Properties

Compound Name2-(ethoxymethylidene)-5-imino-4-[3-(trifluoromethyl)phenyl]thiolan-3-one
PubChem CID54379384
Molecular FormulaC14H12F3NO2S
Molecular Weight315.32 g/mol
Exact Mass315.05
IUPAC Name2-(ethoxymethylidene)-5-imino-4-[3-(trifluoromethyl)phenyl]thiolan-3-one
SMILES[H]/N=C1\SC(=COCC)C(=O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12F3NO2S/c1-2-20-7-10-12(19)11(13(18)21-10)8-4-3-5-9(6-8)14(15,16)17/h3-7,11,18H,2H2,1H3/b10-7?,18-13-
InChIKeyUYWLHJOZIRCPEB-PJOCOESYSA-N
XLogP3.96
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethylidene)-5-imino-4-[3-(trifluoromethyl)phenyl]thiolan-3-one?
The IUPAC name of 2-(ethoxymethylidene)-5-imino-4-[3-(trifluoromethyl)phenyl]thiolan-3-one (CID 54379384) is 2-(ethoxymethylidene)-5-imino-4-[3-(trifluoromethyl)phenyl]thiolan-3-one.
What is the SMILES notation for 2-(ethoxymethylidene)-5-imino-4-[3-(trifluoromethyl)phenyl]thiolan-3-one?
The canonical SMILES for 2-(ethoxymethylidene)-5-imino-4-[3-(trifluoromethyl)phenyl]thiolan-3-one is [H]/N=C1\SC(=COCC)C(=O)C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(ethoxymethylidene)-5-imino-4-[3-(trifluoromethyl)phenyl]thiolan-3-one?
The InChIKey is UYWLHJOZIRCPEB-PJOCOESYSA-N. The full InChI is InChI=1S/C14H12F3NO2S/c1-2-20-7-10-12(19)11(13(18)21-10)8-4-3-5-9(6-8)14(15,16)17/h3-7,11,18H,2H2,1H3/b10-7?,18-13-.
What are the key properties of 2-(ethoxymethylidene)-5-imino-4-[3-(trifluoromethyl)phenyl]thiolan-3-one?
2-(ethoxymethylidene)-5-imino-4-[3-(trifluoromethyl)phenyl]thiolan-3-one has a molecular weight of 315.32 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethylidene)-5-imino-4-[3-(trifluoromethyl)phenyl]thiolan-3-one is sourced from PubChem (CID 54379384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).