5-(ethoxymethylidene)-3-(ethylsulfanylmethylimino)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one

C18H20F3NO2S — CID 57017555

IUPAC5-(ethoxymethylidene)-3-(ethylsulfanylmethylimino)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
SMILESCCOC=C1CC(=NCSCC)C(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C18H20F3NO2S/c1-3-24-10-13-9-15(22-11-25-4-2)16(17(13)23)12-6-5-7-14(8-12)18(19,20)21/h5-8,10,16H,3-4,9,11H2,1-2H3
InChIKeyTXVCRRXYOOHAPJ-UHFFFAOYSA-N
MW371.42 g/mol
LogP4.83
Rot. Bonds6

About 5-(ethoxymethylidene)-3-(ethylsulfanylmethylimino)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one

5-(ethoxymethylidene)-3-(ethylsulfanylmethylimino)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one (PubChem CID 57017555) has the molecular formula C18H20F3NO2S and a molecular weight of 371.42 g/mol. Its IUPAC name is 5-(ethoxymethylidene)-3-(ethylsulfanylmethylimino)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one.

Molecular Properties

Compound Name5-(ethoxymethylidene)-3-(ethylsulfanylmethylimino)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
PubChem CID57017555
Molecular FormulaC18H20F3NO2S
Molecular Weight371.42 g/mol
Exact Mass371.12
IUPAC Name5-(ethoxymethylidene)-3-(ethylsulfanylmethylimino)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
SMILESCCOC=C1CC(=NCSCC)C(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C18H20F3NO2S/c1-3-24-10-13-9-15(22-11-25-4-2)16(17(13)23)12-6-5-7-14(8-12)18(19,20)21/h5-8,10,16H,3-4,9,11H2,1-2H3
InChIKeyTXVCRRXYOOHAPJ-UHFFFAOYSA-N
XLogP4.83
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(ethoxymethylidene)-3-(ethylsulfanylmethylimino)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one?
The IUPAC name of 5-(ethoxymethylidene)-3-(ethylsulfanylmethylimino)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one (CID 57017555) is 5-(ethoxymethylidene)-3-(ethylsulfanylmethylimino)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one.
What is the SMILES notation for 5-(ethoxymethylidene)-3-(ethylsulfanylmethylimino)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one?
The canonical SMILES for 5-(ethoxymethylidene)-3-(ethylsulfanylmethylimino)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one is CCOC=C1CC(=NCSCC)C(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 5-(ethoxymethylidene)-3-(ethylsulfanylmethylimino)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one?
The InChIKey is TXVCRRXYOOHAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO2S/c1-3-24-10-13-9-15(22-11-25-4-2)16(17(13)23)12-6-5-7-14(8-12)18(19,20)21/h5-8,10,16H,3-4,9,11H2,1-2H3.
What are the key properties of 5-(ethoxymethylidene)-3-(ethylsulfanylmethylimino)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one?
5-(ethoxymethylidene)-3-(ethylsulfanylmethylimino)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one has a molecular weight of 371.42 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethoxymethylidene)-3-(ethylsulfanylmethylimino)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one is sourced from PubChem (CID 57017555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).