[(Z)-2-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)ethenyl] 2,2,2-trifluoroacetate

C18H15F3O3S — CID 101242043

IUPAC[(Z)-2-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)ethenyl] 2,2,2-trifluoroacetate
SMILESCOc1ccc(/C=C(\OC(=O)C(F)(F)F)c2ccc(SC)cc2)cc1
InChIInChI=1S/C18H15F3O3S/c1-23-14-7-3-12(4-8-14)11-16(24-17(22)18(19,20)21)13-5-9-15(25-2)10-6-13/h3-11H,1-2H3/b16-11-
InChIKeyJBWCHDLHQLFUFO-WJDWOHSUSA-N
MW368.38 g/mol
LogP5.02
Rot. Bonds5

About [(Z)-2-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)ethenyl] 2,2,2-trifluoroacetate

[(Z)-2-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)ethenyl] 2,2,2-trifluoroacetate (PubChem CID 101242043) has the molecular formula C18H15F3O3S and a molecular weight of 368.38 g/mol. Its IUPAC name is [(Z)-2-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)ethenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(Z)-2-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)ethenyl] 2,2,2-trifluoroacetate
PubChem CID101242043
Molecular FormulaC18H15F3O3S
Molecular Weight368.38 g/mol
Exact Mass368.07
IUPAC Name[(Z)-2-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)ethenyl] 2,2,2-trifluoroacetate
SMILESCOc1ccc(/C=C(\OC(=O)C(F)(F)F)c2ccc(SC)cc2)cc1
InChIInChI=1S/C18H15F3O3S/c1-23-14-7-3-12(4-8-14)11-16(24-17(22)18(19,20)21)13-5-9-15(25-2)10-6-13/h3-11H,1-2H3/b16-11-
InChIKeyJBWCHDLHQLFUFO-WJDWOHSUSA-N
XLogP5.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.38
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-1-(1,1-difluoroprop-2-enoxy)-2-(4-methoxyphenyl)ethenyl]-4-methoxybenzene
CID 162419475
2,2-dimethyl-1-(4-methylsulfanylphenyl)propan-1-one;1-(4-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 159934991
(2Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]butane-1,3-dione
CID 126370205
1,3-bis(4-methoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]propane-1,3-dione
CID 46242474
4-methoxy-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 5404625
4-methoxy-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 5338338
[[2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethylidene]amino] 4-methoxybenzenesulfonate
CID 175160846
4-methoxy-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 28558127
2,2,3,3,3-pentafluoropropanoyl 4-methylsulfanylbenzoate
CID 91721060
(2-fluoro-4-methoxyphenyl)-(4-methylsulfanylphenyl)methanone
CID 79215178
(E)-2-(4-fluorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 143788230
N-(4-methoxyphenyl)-2-[2-(4-methylsulfanylanilino)-2-oxoethyl]sulfanylacetamide
CID 27365283

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)ethenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(Z)-2-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)ethenyl] 2,2,2-trifluoroacetate (CID 101242043) is [(Z)-2-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)ethenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(Z)-2-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)ethenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(Z)-2-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)ethenyl] 2,2,2-trifluoroacetate is COc1ccc(/C=C(\OC(=O)C(F)(F)F)c2ccc(SC)cc2)cc1.
What is the InChIKey of [(Z)-2-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)ethenyl] 2,2,2-trifluoroacetate?
The InChIKey is JBWCHDLHQLFUFO-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H15F3O3S/c1-23-14-7-3-12(4-8-14)11-16(24-17(22)18(19,20)21)13-5-9-15(25-2)10-6-13/h3-11H,1-2H3/b16-11-.
What are the key properties of [(Z)-2-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)ethenyl] 2,2,2-trifluoroacetate?
[(Z)-2-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)ethenyl] 2,2,2-trifluoroacetate has a molecular weight of 368.38 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)ethenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 101242043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).