(Z)-1-benzylsulfanyl-4-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one

C20H20F3NOS — CID 12931828

IUPAC(Z)-1-benzylsulfanyl-4-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one
SMILESCN(C)/C=C(\C(=O)CSCc1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H20F3NOS/c1-24(2)12-18(16-9-6-10-17(11-16)20(21,22)23)19(25)14-26-13-15-7-4-3-5-8-15/h3-12H,13-14H2,1-2H3/b18-12-
InChIKeyMIAMWJPUOIUJDI-PDGQHHTCSA-N
MW379.45 g/mol
LogP5.11
Rot. Bonds7

About (Z)-1-benzylsulfanyl-4-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one

(Z)-1-benzylsulfanyl-4-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one (PubChem CID 12931828) has the molecular formula C20H20F3NOS and a molecular weight of 379.45 g/mol. Its IUPAC name is (Z)-1-benzylsulfanyl-4-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(Z)-1-benzylsulfanyl-4-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one
PubChem CID12931828
Molecular FormulaC20H20F3NOS
Molecular Weight379.45 g/mol
Exact Mass379.12
IUPAC Name(Z)-1-benzylsulfanyl-4-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one
SMILESCN(C)/C=C(\C(=O)CSCc1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H20F3NOS/c1-24(2)12-18(16-9-6-10-17(11-16)20(21,22)23)19(25)14-26-13-15-7-4-3-5-8-15/h3-12H,13-14H2,1-2H3/b18-12-
InChIKeyMIAMWJPUOIUJDI-PDGQHHTCSA-N
XLogP5.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.45
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-hydroxy-1-phenyl-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23345818
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 105456998
2-benzylsulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 4177185
(2Z,4E)-2-benzoyl-5-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]penta-2,4-dienenitrile
CID 10317065
1-(2,3-dihydroindol-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone
CID 134017012
(Z)-N,N-dimethyl-3-phenyl-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 20838992
N-benzyl-3-(trifluoromethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 42698347
N-acetyl-2-benzylsulfanyl-N-methylacetamide
CID 20540314
N-propyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]acetamide
CID 78786742
(E)-N,N-dimethyl-3-phenyl-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride
CID 6437916
1-(dimethylamino)-2-phenylhex-1-en-3-one
CID 67384334
3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]propan-1-one
CID 11000484

Frequently Asked Questions

What is the IUPAC name of (Z)-1-benzylsulfanyl-4-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one?
The IUPAC name of (Z)-1-benzylsulfanyl-4-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one (CID 12931828) is (Z)-1-benzylsulfanyl-4-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one.
What is the SMILES notation for (Z)-1-benzylsulfanyl-4-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one?
The canonical SMILES for (Z)-1-benzylsulfanyl-4-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one is CN(C)/C=C(\C(=O)CSCc1ccccc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (Z)-1-benzylsulfanyl-4-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one?
The InChIKey is MIAMWJPUOIUJDI-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H20F3NOS/c1-24(2)12-18(16-9-6-10-17(11-16)20(21,22)23)19(25)14-26-13-15-7-4-3-5-8-15/h3-12H,13-14H2,1-2H3/b18-12-.
What are the key properties of (Z)-1-benzylsulfanyl-4-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one?
(Z)-1-benzylsulfanyl-4-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one has a molecular weight of 379.45 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-benzylsulfanyl-4-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one is sourced from PubChem (CID 12931828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).