3-(ethylsulfanylmethylamino)-5-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one

C21H20F3NOS — CID 22153070

IUPAC3-(ethylsulfanylmethylamino)-5-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
SMILESCCSCNC1=C(c2cccc(C(F)(F)F)c2)C(=O)C(c2ccccc2)C1
InChIInChI=1S/C21H20F3NOS/c1-2-27-13-25-18-12-17(14-7-4-3-5-8-14)20(26)19(18)15-9-6-10-16(11-15)21(22,23)24/h3-11,17,25H,2,12-13H2,1H3
InChIKeyVAFSBUWOJVWEIK-UHFFFAOYSA-N
MW391.46 g/mol
LogP5.47
Rot. Bonds6

About 3-(ethylsulfanylmethylamino)-5-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one

3-(ethylsulfanylmethylamino)-5-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one (PubChem CID 22153070) has the molecular formula C21H20F3NOS and a molecular weight of 391.46 g/mol. Its IUPAC name is 3-(ethylsulfanylmethylamino)-5-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(ethylsulfanylmethylamino)-5-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
PubChem CID22153070
Molecular FormulaC21H20F3NOS
Molecular Weight391.46 g/mol
Exact Mass391.12
IUPAC Name3-(ethylsulfanylmethylamino)-5-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
SMILESCCSCNC1=C(c2cccc(C(F)(F)F)c2)C(=O)C(c2ccccc2)C1
InChIInChI=1S/C21H20F3NOS/c1-2-27-13-25-18-12-17(14-7-4-3-5-8-14)20(26)19(18)15-9-6-10-16(11-15)21(22,23)24/h3-11,17,25H,2,12-13H2,1H3
InChIKeyVAFSBUWOJVWEIK-UHFFFAOYSA-N
XLogP5.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.46
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylsulfanylmethylamino)-5-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one?
The IUPAC name of 3-(ethylsulfanylmethylamino)-5-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one (CID 22153070) is 3-(ethylsulfanylmethylamino)-5-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one.
What is the SMILES notation for 3-(ethylsulfanylmethylamino)-5-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one?
The canonical SMILES for 3-(ethylsulfanylmethylamino)-5-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one is CCSCNC1=C(c2cccc(C(F)(F)F)c2)C(=O)C(c2ccccc2)C1.
What is the InChIKey of 3-(ethylsulfanylmethylamino)-5-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one?
The InChIKey is VAFSBUWOJVWEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NOS/c1-2-27-13-25-18-12-17(14-7-4-3-5-8-14)20(26)19(18)15-9-6-10-16(11-15)21(22,23)24/h3-11,17,25H,2,12-13H2,1H3.
What are the key properties of 3-(ethylsulfanylmethylamino)-5-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one?
3-(ethylsulfanylmethylamino)-5-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one has a molecular weight of 391.46 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylsulfanylmethylamino)-5-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one is sourced from PubChem (CID 22153070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).