methyl (Z)-8,8,8-trifluoro-5-(4-methylphenyl)sulfanyl-7-phenyliminooct-5-enoate

C22H22F3NO2S — CID 102042718

IUPACmethyl (Z)-8,8,8-trifluoro-5-(4-methylphenyl)sulfanyl-7-phenyliminooct-5-enoate
SMILESCOC(=O)CCC/C(=C/C(=N/c1ccccc1)C(F)(F)F)Sc1ccc(C)cc1
InChIInChI=1S/C22H22F3NO2S/c1-16-11-13-18(14-12-16)29-19(9-6-10-21(27)28-2)15-20(22(23,24)25)26-17-7-4-3-5-8-17/h3-5,7-8,11-15H,6,9-10H2,1-2H3/b19-15-,26-20-
InChIKeyWNXPQPLCLKREKA-ILWHNECUSA-N
MW421.48 g/mol
LogP6.65
Rot. Bonds8

About methyl (Z)-8,8,8-trifluoro-5-(4-methylphenyl)sulfanyl-7-phenyliminooct-5-enoate

methyl (Z)-8,8,8-trifluoro-5-(4-methylphenyl)sulfanyl-7-phenyliminooct-5-enoate (PubChem CID 102042718) has the molecular formula C22H22F3NO2S and a molecular weight of 421.48 g/mol. Its IUPAC name is methyl (Z)-8,8,8-trifluoro-5-(4-methylphenyl)sulfanyl-7-phenyliminooct-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-8,8,8-trifluoro-5-(4-methylphenyl)sulfanyl-7-phenyliminooct-5-enoate
PubChem CID102042718
Molecular FormulaC22H22F3NO2S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Namemethyl (Z)-8,8,8-trifluoro-5-(4-methylphenyl)sulfanyl-7-phenyliminooct-5-enoate
SMILESCOC(=O)CCC/C(=C/C(=N/c1ccccc1)C(F)(F)F)Sc1ccc(C)cc1
InChIInChI=1S/C22H22F3NO2S/c1-16-11-13-18(14-12-16)29-19(9-6-10-21(27)28-2)15-20(22(23,24)25)26-17-7-4-3-5-8-17/h3-5,7-8,11-15H,6,9-10H2,1-2H3/b19-15-,26-20-
InChIKeyWNXPQPLCLKREKA-ILWHNECUSA-N
XLogP6.65
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.48
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl (Z)-8,8,8-trifluoro-5-(4-methylphenyl)sulfanyl-7-phenyliminooct-5-enoate with MolForge

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Related Compounds

ethyl (2E)-4,4,4-trifluoro-2-[(4-methylphenyl)sulfanyl-phenylmethylidene]-3-phenyliminobutanoate
CID 139037792
ethyl 4-[C-[2-(4-fluorophenyl)sulfanylethenyl]-N-(4-methylphenyl)carbonimidoyl]sulfanylbutanoate
CID 140097052
(Z)-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-N-phenyldec-3-en-2-imine
CID 102042715
(Z)-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-6-(oxan-2-yloxy)-N-phenylhex-3-en-2-imine
CID 102042719
ethyl 3-methyl-6-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate
CID 170921187
ethyl 4-[N-(4-methylphenyl)-C-(2-phenylsulfanylethenyl)carbonimidoyl]sulfanylbutanoate
CID 140097042

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-8,8,8-trifluoro-5-(4-methylphenyl)sulfanyl-7-phenyliminooct-5-enoate?
The IUPAC name of methyl (Z)-8,8,8-trifluoro-5-(4-methylphenyl)sulfanyl-7-phenyliminooct-5-enoate (CID 102042718) is methyl (Z)-8,8,8-trifluoro-5-(4-methylphenyl)sulfanyl-7-phenyliminooct-5-enoate.
What is the SMILES notation for methyl (Z)-8,8,8-trifluoro-5-(4-methylphenyl)sulfanyl-7-phenyliminooct-5-enoate?
The canonical SMILES for methyl (Z)-8,8,8-trifluoro-5-(4-methylphenyl)sulfanyl-7-phenyliminooct-5-enoate is COC(=O)CCC/C(=C/C(=N/c1ccccc1)C(F)(F)F)Sc1ccc(C)cc1.
What is the InChIKey of methyl (Z)-8,8,8-trifluoro-5-(4-methylphenyl)sulfanyl-7-phenyliminooct-5-enoate?
The InChIKey is WNXPQPLCLKREKA-ILWHNECUSA-N. The full InChI is InChI=1S/C22H22F3NO2S/c1-16-11-13-18(14-12-16)29-19(9-6-10-21(27)28-2)15-20(22(23,24)25)26-17-7-4-3-5-8-17/h3-5,7-8,11-15H,6,9-10H2,1-2H3/b19-15-,26-20-.
What are the key properties of methyl (Z)-8,8,8-trifluoro-5-(4-methylphenyl)sulfanyl-7-phenyliminooct-5-enoate?
methyl (Z)-8,8,8-trifluoro-5-(4-methylphenyl)sulfanyl-7-phenyliminooct-5-enoate has a molecular weight of 421.48 g/mol, XLogP of 6.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-8,8,8-trifluoro-5-(4-methylphenyl)sulfanyl-7-phenyliminooct-5-enoate is sourced from PubChem (CID 102042718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).