(Z)-6,6,6-trifluoro-2-methyl-3-(4-methylphenyl)sulfanyl-5-phenyliminohex-3-en-2-ol

C20H20F3NOS — CID 46932959

IUPAC(Z)-6,6,6-trifluoro-2-methyl-3-(4-methylphenyl)sulfanyl-5-phenyliminohex-3-en-2-ol
SMILESCc1ccc(S/C(=C\C(=N\c2ccccc2)C(F)(F)F)C(C)(C)O)cc1
InChIInChI=1S/C20H20F3NOS/c1-14-9-11-16(12-10-14)26-18(19(2,3)25)13-17(20(21,22)23)24-15-7-5-4-6-8-15/h4-13,25H,1-3H3/b18-13-,24-17-
InChIKeyWMOSNQGBOWAITE-KCZKKTIVSA-N
MW379.45 g/mol
LogP6.08
Rot. Bonds5

About (Z)-6,6,6-trifluoro-2-methyl-3-(4-methylphenyl)sulfanyl-5-phenyliminohex-3-en-2-ol

(Z)-6,6,6-trifluoro-2-methyl-3-(4-methylphenyl)sulfanyl-5-phenyliminohex-3-en-2-ol (PubChem CID 46932959) has the molecular formula C20H20F3NOS and a molecular weight of 379.45 g/mol. Its IUPAC name is (Z)-6,6,6-trifluoro-2-methyl-3-(4-methylphenyl)sulfanyl-5-phenyliminohex-3-en-2-ol.

Molecular Properties

Compound Name(Z)-6,6,6-trifluoro-2-methyl-3-(4-methylphenyl)sulfanyl-5-phenyliminohex-3-en-2-ol
PubChem CID46932959
Molecular FormulaC20H20F3NOS
Molecular Weight379.45 g/mol
Exact Mass379.12
IUPAC Name(Z)-6,6,6-trifluoro-2-methyl-3-(4-methylphenyl)sulfanyl-5-phenyliminohex-3-en-2-ol
SMILESCc1ccc(S/C(=C\C(=N\c2ccccc2)C(F)(F)F)C(C)(C)O)cc1
InChIInChI=1S/C20H20F3NOS/c1-14-9-11-16(12-10-14)26-18(19(2,3)25)13-17(20(21,22)23)24-15-7-5-4-6-8-15/h4-13,25H,1-3H3/b18-13-,24-17-
InChIKeyWMOSNQGBOWAITE-KCZKKTIVSA-N
XLogP6.08
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.45
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 2,2,2-trifluoro-N-phenylethanimidothioate
CID 46932957
1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-N-phenylpropan-2-imine
CID 100922140
1-fluoro-3-(4-methylphenyl)sulfinyl-N-phenylpropan-2-imine
CID 100922145
1,1-difluoro-3-(4-methylphenyl)sulfinyl-N-phenylpropan-2-imine
CID 100922150
(Z)-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-N-phenyl-3-propylhept-3-en-2-imine
CID 102042710
(E)-1,1,1-trifluoro-3-(methoxymethyl)-4-(4-methylphenyl)sulfanyl-N,4-diphenylbut-3-en-2-imine
CID 102042711
(Z)-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-N,4-diphenylbut-3-en-2-imine
CID 102042712
(Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-N-phenylbut-3-en-2-imine
CID 102042713
(Z)-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-N-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-en-2-imine
CID 102042714
(Z)-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-N-phenyldec-3-en-2-imine
CID 102042715
(Z)-4-cyclohexyl-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-N-phenylbut-3-en-2-imine
CID 102042716
(Z)-8-chloro-1,1,1-trifluoro-4-(4-methylphenyl)sulfanyl-N-phenyloct-3-en-2-imine
CID 102042717

Frequently Asked Questions

What is the IUPAC name of (Z)-6,6,6-trifluoro-2-methyl-3-(4-methylphenyl)sulfanyl-5-phenyliminohex-3-en-2-ol?
The IUPAC name of (Z)-6,6,6-trifluoro-2-methyl-3-(4-methylphenyl)sulfanyl-5-phenyliminohex-3-en-2-ol (CID 46932959) is (Z)-6,6,6-trifluoro-2-methyl-3-(4-methylphenyl)sulfanyl-5-phenyliminohex-3-en-2-ol.
What is the SMILES notation for (Z)-6,6,6-trifluoro-2-methyl-3-(4-methylphenyl)sulfanyl-5-phenyliminohex-3-en-2-ol?
The canonical SMILES for (Z)-6,6,6-trifluoro-2-methyl-3-(4-methylphenyl)sulfanyl-5-phenyliminohex-3-en-2-ol is Cc1ccc(S/C(=C\C(=N\c2ccccc2)C(F)(F)F)C(C)(C)O)cc1.
What is the InChIKey of (Z)-6,6,6-trifluoro-2-methyl-3-(4-methylphenyl)sulfanyl-5-phenyliminohex-3-en-2-ol?
The InChIKey is WMOSNQGBOWAITE-KCZKKTIVSA-N. The full InChI is InChI=1S/C20H20F3NOS/c1-14-9-11-16(12-10-14)26-18(19(2,3)25)13-17(20(21,22)23)24-15-7-5-4-6-8-15/h4-13,25H,1-3H3/b18-13-,24-17-.
What are the key properties of (Z)-6,6,6-trifluoro-2-methyl-3-(4-methylphenyl)sulfanyl-5-phenyliminohex-3-en-2-ol?
(Z)-6,6,6-trifluoro-2-methyl-3-(4-methylphenyl)sulfanyl-5-phenyliminohex-3-en-2-ol has a molecular weight of 379.45 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6,6,6-trifluoro-2-methyl-3-(4-methylphenyl)sulfanyl-5-phenyliminohex-3-en-2-ol is sourced from PubChem (CID 46932959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).