3-Buten-2-one, 1-(ethylthio)-4-(methylamino)-3-[3-(trifluoromethyl)phenyl]-

HCID 155207

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Basic information

CAS: 69258-07-7
Standard SMILES: CCSCC(=O)C(=CNC)c1cccc(C(F)(F)F)c1
InChIKey: NZWZFHWYJMSCNF-UHFFFAOYSA-N
Molecular formula: C14H16F3NOS
Average molar mass: 303.34 g/mol
Monoisotopic mass: 303.09046979

Names & identifiers

Preferred name: 3-Buten-2-one, 1-(ethylthio)-4-(methylamino)-3-[3-(trifluoromethyl)phenyl]-
IUPAC: 1-ethylsulfanyl-4-(methylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one

Names & synonyms

69258-07-7DTXSID00736153-Buten-2-one, 1-(ethylthio)-4-(methylamino)-3-(3-(trifluoromethyl)phenyl)-3-Buten-2-one, 1-(ethylthio)-4-(methylamino)-3-[3-(trifluoromethyl)phenyl]-RefChem:2778501-(Ethylthio)-4-(methylamino)-3-(3-(trifluoromethyl)phenyl)-3-buten-2-oneDTXCID5046483

Database identifiers

CAS: 69258-07-7
PubChem CID: 155207
DTXSID: DTXSID0073615

Properties

Computed structural properties

XLogP: 4.3
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 20
Formal charge: 0
Complexity: 355

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