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

C13H10F3NO2S — CID 54230478

IUPAC5-imino-2-(methoxymethylidene)-4-[3-(trifluoromethyl)phenyl]thiolan-3-one
SMILES[H]/N=C1\SC(=COC)C(=O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H10F3NO2S/c1-19-6-9-11(18)10(12(17)20-9)7-3-2-4-8(5-7)13(14,15)16/h2-6,10,17H,1H3/b9-6?,17-12-
InChIKeyQIWXJFIMLAIURN-KEZGUKSMSA-N
MW301.29 g/mol
LogP3.57
Rot. Bonds2

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

5-imino-2-(methoxymethylidene)-4-[3-(trifluoromethyl)phenyl]thiolan-3-one (PubChem CID 54230478) has the molecular formula C13H10F3NO2S and a molecular weight of 301.29 g/mol. Its IUPAC name is 5-imino-2-(methoxymethylidene)-4-[3-(trifluoromethyl)phenyl]thiolan-3-one.

Molecular Properties

Compound Name5-imino-2-(methoxymethylidene)-4-[3-(trifluoromethyl)phenyl]thiolan-3-one
PubChem CID54230478
Molecular FormulaC13H10F3NO2S
Molecular Weight301.29 g/mol
Exact Mass301.04
IUPAC Name5-imino-2-(methoxymethylidene)-4-[3-(trifluoromethyl)phenyl]thiolan-3-one
SMILES[H]/N=C1\SC(=COC)C(=O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H10F3NO2S/c1-19-6-9-11(18)10(12(17)20-9)7-3-2-4-8(5-7)13(14,15)16/h2-6,10,17H,1H3/b9-6?,17-12-
InChIKeyQIWXJFIMLAIURN-KEZGUKSMSA-N
XLogP3.57
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 53.57
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 5-imino-2-(methoxymethylidene)-4-[3-(trifluoromethyl)phenyl]thiolan-3-one?
The IUPAC name of 5-imino-2-(methoxymethylidene)-4-[3-(trifluoromethyl)phenyl]thiolan-3-one (CID 54230478) is 5-imino-2-(methoxymethylidene)-4-[3-(trifluoromethyl)phenyl]thiolan-3-one.
What is the SMILES notation for 5-imino-2-(methoxymethylidene)-4-[3-(trifluoromethyl)phenyl]thiolan-3-one?
The canonical SMILES for 5-imino-2-(methoxymethylidene)-4-[3-(trifluoromethyl)phenyl]thiolan-3-one is [H]/N=C1\SC(=COC)C(=O)C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-imino-2-(methoxymethylidene)-4-[3-(trifluoromethyl)phenyl]thiolan-3-one?
The InChIKey is QIWXJFIMLAIURN-KEZGUKSMSA-N. The full InChI is InChI=1S/C13H10F3NO2S/c1-19-6-9-11(18)10(12(17)20-9)7-3-2-4-8(5-7)13(14,15)16/h2-6,10,17H,1H3/b9-6?,17-12-.
What are the key properties of 5-imino-2-(methoxymethylidene)-4-[3-(trifluoromethyl)phenyl]thiolan-3-one?
5-imino-2-(methoxymethylidene)-4-[3-(trifluoromethyl)phenyl]thiolan-3-one has a molecular weight of 301.29 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-2-(methoxymethylidene)-4-[3-(trifluoromethyl)phenyl]thiolan-3-one is sourced from PubChem (CID 54230478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).