(Z)-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-6-(oxan-2-yloxy)-N-phenylhex-3-en-2-imine

C24H26F3NO2S — CID 102042719

IUPAC(Z)-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-6-(oxan-2-yloxy)-N-phenylhex-3-en-2-imine
SMILESCc1ccc(S/C(=C\C(=N\c2ccccc2)C(F)(F)F)CCOC2CCCCO2)cc1
InChIInChI=1S/C24H26F3NO2S/c1-18-10-12-20(13-11-18)31-21(14-16-30-23-9-5-6-15-29-23)17-22(24(25,26)27)28-19-7-3-2-4-8-19/h2-4,7-8,10-13,17,23H,5-6,9,14-16H2,1H3/b21-17-,28-22-
InChIKeyZEMHFLFOWALYOM-KJMKYVGQSA-N
MW449.54 g/mol
LogP7.24
Rot. Bonds8

About (Z)-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-6-(oxan-2-yloxy)-N-phenylhex-3-en-2-imine

(Z)-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-6-(oxan-2-yloxy)-N-phenylhex-3-en-2-imine (PubChem CID 102042719) has the molecular formula C24H26F3NO2S and a molecular weight of 449.54 g/mol. Its IUPAC name is (Z)-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-6-(oxan-2-yloxy)-N-phenylhex-3-en-2-imine.

Molecular Properties

Compound Name(Z)-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-6-(oxan-2-yloxy)-N-phenylhex-3-en-2-imine
PubChem CID102042719
Molecular FormulaC24H26F3NO2S
Molecular Weight449.54 g/mol
Exact Mass449.16
IUPAC Name(Z)-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-6-(oxan-2-yloxy)-N-phenylhex-3-en-2-imine
SMILESCc1ccc(S/C(=C\C(=N\c2ccccc2)C(F)(F)F)CCOC2CCCCO2)cc1
InChIInChI=1S/C24H26F3NO2S/c1-18-10-12-20(13-11-18)31-21(14-16-30-23-9-5-6-15-29-23)17-22(24(25,26)27)28-19-7-3-2-4-8-19/h2-4,7-8,10-13,17,23H,5-6,9,14-16H2,1H3/b21-17-,28-22-
InChIKeyZEMHFLFOWALYOM-KJMKYVGQSA-N
XLogP7.24
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.54
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-8,8,8-trifluoro-5-(4-methylphenyl)sulfanyl-7-phenyliminooct-5-enoate
CID 102042718

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-6-(oxan-2-yloxy)-N-phenylhex-3-en-2-imine?
The IUPAC name of (Z)-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-6-(oxan-2-yloxy)-N-phenylhex-3-en-2-imine (CID 102042719) is (Z)-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-6-(oxan-2-yloxy)-N-phenylhex-3-en-2-imine.
What is the SMILES notation for (Z)-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-6-(oxan-2-yloxy)-N-phenylhex-3-en-2-imine?
The canonical SMILES for (Z)-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-6-(oxan-2-yloxy)-N-phenylhex-3-en-2-imine is Cc1ccc(S/C(=C\C(=N\c2ccccc2)C(F)(F)F)CCOC2CCCCO2)cc1.
What is the InChIKey of (Z)-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-6-(oxan-2-yloxy)-N-phenylhex-3-en-2-imine?
The InChIKey is ZEMHFLFOWALYOM-KJMKYVGQSA-N. The full InChI is InChI=1S/C24H26F3NO2S/c1-18-10-12-20(13-11-18)31-21(14-16-30-23-9-5-6-15-29-23)17-22(24(25,26)27)28-19-7-3-2-4-8-19/h2-4,7-8,10-13,17,23H,5-6,9,14-16H2,1H3/b21-17-,28-22-.
What are the key properties of (Z)-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-6-(oxan-2-yloxy)-N-phenylhex-3-en-2-imine?
(Z)-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-6-(oxan-2-yloxy)-N-phenylhex-3-en-2-imine has a molecular weight of 449.54 g/mol, XLogP of 7.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-6-(oxan-2-yloxy)-N-phenylhex-3-en-2-imine is sourced from PubChem (CID 102042719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).