(E)-1-ethylsulfanyl-4-(methylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one

C14H16F3NOS — CID 3036747

IUPAC(E)-1-ethylsulfanyl-4-(methylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one
SMILESCCSCC(=O)/C(=C/NC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NOS/c1-3-20-9-13(19)12(8-18-2)10-5-4-6-11(7-10)14(15,16)17/h4-8,18H,3,9H2,1-2H3/b12-8+
InChIKeyNZWZFHWYJMSCNF-XYOKQWHBSA-N
MW303.35 g/mol
LogP3.59
Rot. Bonds6

About (E)-1-ethylsulfanyl-4-(methylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one

(E)-1-ethylsulfanyl-4-(methylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one (PubChem CID 3036747) has the molecular formula C14H16F3NOS and a molecular weight of 303.35 g/mol. Its IUPAC name is (E)-1-ethylsulfanyl-4-(methylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-ethylsulfanyl-4-(methylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one
PubChem CID3036747
Molecular FormulaC14H16F3NOS
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Name(E)-1-ethylsulfanyl-4-(methylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one
SMILESCCSCC(=O)/C(=C/NC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NOS/c1-3-20-9-13(19)12(8-18-2)10-5-4-6-11(7-10)14(15,16)17/h4-8,18H,3,9H2,1-2H3/b12-8+
InChIKeyNZWZFHWYJMSCNF-XYOKQWHBSA-N
XLogP3.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-ethylsulfanyl-4-(methylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one?
The IUPAC name of (E)-1-ethylsulfanyl-4-(methylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one (CID 3036747) is (E)-1-ethylsulfanyl-4-(methylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-1-ethylsulfanyl-4-(methylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one?
The canonical SMILES for (E)-1-ethylsulfanyl-4-(methylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one is CCSCC(=O)/C(=C/NC)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-1-ethylsulfanyl-4-(methylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one?
The InChIKey is NZWZFHWYJMSCNF-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H16F3NOS/c1-3-20-9-13(19)12(8-18-2)10-5-4-6-11(7-10)14(15,16)17/h4-8,18H,3,9H2,1-2H3/b12-8+.
What are the key properties of (E)-1-ethylsulfanyl-4-(methylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one?
(E)-1-ethylsulfanyl-4-(methylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one has a molecular weight of 303.35 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-ethylsulfanyl-4-(methylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one is sourced from PubChem (CID 3036747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).