1-ethyl-4-methylbenzene;(3Z,5E)-2-methylsulfanyl-5-(trifluoromethoxy)hepta-1,3,5-triene;1,4-xylene

C26H33F3OS — CID 142207253

IUPAC1-ethyl-4-methylbenzene;(3Z,5E)-2-methylsulfanyl-5-(trifluoromethoxy)hepta-1,3,5-triene;1,4-xylene
SMILESC=C(/C=C\C(=C/C)OC(F)(F)F)SC.CCc1ccc(C)cc1.Cc1ccc(C)cc1
InChIInChI=1S/C9H11F3OS.C9H12.C8H10/c1-4-8(13-9(10,11)12)6-5-7(2)14-3;1-3-9-6-4-8(2)5-7-9;1-7-3-5-8(2)6-4-7/h4-6H,2H2,1,3H3;4-7H,3H2,1-2H3;3-6H,1-2H3/b6-5-,8-4+;;
InChIKeyHEZHINBHQQTGHE-KRQLUXMQSA-N
MW450.61 g/mol
LogP8.72
Rot. Bonds5

About 1-ethyl-4-methylbenzene;(3Z,5E)-2-methylsulfanyl-5-(trifluoromethoxy)hepta-1,3,5-triene;1,4-xylene

1-ethyl-4-methylbenzene;(3Z,5E)-2-methylsulfanyl-5-(trifluoromethoxy)hepta-1,3,5-triene;1,4-xylene (PubChem CID 142207253) has the molecular formula C26H33F3OS and a molecular weight of 450.61 g/mol. Its IUPAC name is 1-ethyl-4-methylbenzene;(3Z,5E)-2-methylsulfanyl-5-(trifluoromethoxy)hepta-1,3,5-triene;1,4-xylene.

Molecular Properties

Compound Name1-ethyl-4-methylbenzene;(3Z,5E)-2-methylsulfanyl-5-(trifluoromethoxy)hepta-1,3,5-triene;1,4-xylene
PubChem CID142207253
Molecular FormulaC26H33F3OS
Molecular Weight450.61 g/mol
Exact Mass450.22
IUPAC Name1-ethyl-4-methylbenzene;(3Z,5E)-2-methylsulfanyl-5-(trifluoromethoxy)hepta-1,3,5-triene;1,4-xylene
SMILESC=C(/C=C\C(=C/C)OC(F)(F)F)SC.CCc1ccc(C)cc1.Cc1ccc(C)cc1
InChIInChI=1S/C9H11F3OS.C9H12.C8H10/c1-4-8(13-9(10,11)12)6-5-7(2)14-3;1-3-9-6-4-8(2)5-7-9;1-7-3-5-8(2)6-4-7/h4-6H,2H2,1,3H3;4-7H,3H2,1-2H3;3-6H,1-2H3/b6-5-,8-4+;;
InChIKeyHEZHINBHQQTGHE-KRQLUXMQSA-N
XLogP8.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.61
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-[4-[(Z)-3-methyl-3-(trifluoromethoxy)but-1-enyl]phenyl]benzene
CID 59774164
1-methyl-2-[4-[(E)-3-methyl-3-(trifluoromethoxy)but-1-enyl]phenyl]benzene
CID 59774200
1-Methyl-2-[4-[3-methyl-3-(trifluoromethoxy)but-1-enyl]phenyl]benzene
CID 72558099
1-(4-ethylcyclohexen-1-yl)-2,3-difluoro-4-[2-[4-[(2E,4E)-2-fluoro-4-methoxyocta-2,4,6,7-tetraenyl]cyclohexyl]ethyl]benzene
CID 88953408
1-(3,4-Difluoro-5-methoxyhepta-1,3,5-trien-2-yl)-4-(4-methylcyclohexyl)benzene
CID 123762410
1-[(3Z)-5-(difluoromethoxy)hexa-1,3,5-trien-2-yl]-2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]benzene
CID 141883562
1-[(3E)-5-(difluoromethoxy)-4-fluorohexa-1,3,5-trien-2-yl]-4-[2-(4-methylcyclohexyl)ethyl]benzene
CID 141898732
[(2E,4E)-6,6-difluoro-2-methyl-1-[(3E,5Z)-7-methylnona-3,5-dien-4-yl]oxy-5-methylsulfanylhepta-2,4-dien-4-yl]benzene
CID 142267506
1-Methyl-4-[2-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]benzene
CID 143148421
2,3-difluoro-1-[(1E,4Z,8E)-8-fluoro-10-methoxy-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-4-(4-methylphenyl)benzene
CID 143908995
2,3-difluoro-1-[(4Z,8E)-8-fluoro-10-methoxy-3,6,7-trimethylideneundeca-4,8,10-trienyl]-4-(4-methylcyclohexyl)benzene
CID 143909410
1-[(1E,4Z,8Z)-8,9-difluoro-10-methoxy-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
CID 143909492

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-methylbenzene;(3Z,5E)-2-methylsulfanyl-5-(trifluoromethoxy)hepta-1,3,5-triene;1,4-xylene?
The IUPAC name of 1-ethyl-4-methylbenzene;(3Z,5E)-2-methylsulfanyl-5-(trifluoromethoxy)hepta-1,3,5-triene;1,4-xylene (CID 142207253) is 1-ethyl-4-methylbenzene;(3Z,5E)-2-methylsulfanyl-5-(trifluoromethoxy)hepta-1,3,5-triene;1,4-xylene.
What is the SMILES notation for 1-ethyl-4-methylbenzene;(3Z,5E)-2-methylsulfanyl-5-(trifluoromethoxy)hepta-1,3,5-triene;1,4-xylene?
The canonical SMILES for 1-ethyl-4-methylbenzene;(3Z,5E)-2-methylsulfanyl-5-(trifluoromethoxy)hepta-1,3,5-triene;1,4-xylene is C=C(/C=C\C(=C/C)OC(F)(F)F)SC.CCc1ccc(C)cc1.Cc1ccc(C)cc1.
What is the InChIKey of 1-ethyl-4-methylbenzene;(3Z,5E)-2-methylsulfanyl-5-(trifluoromethoxy)hepta-1,3,5-triene;1,4-xylene?
The InChIKey is HEZHINBHQQTGHE-KRQLUXMQSA-N. The full InChI is InChI=1S/C9H11F3OS.C9H12.C8H10/c1-4-8(13-9(10,11)12)6-5-7(2)14-3;1-3-9-6-4-8(2)5-7-9;1-7-3-5-8(2)6-4-7/h4-6H,2H2,1,3H3;4-7H,3H2,1-2H3;3-6H,1-2H3/b6-5-,8-4+;;.
What are the key properties of 1-ethyl-4-methylbenzene;(3Z,5E)-2-methylsulfanyl-5-(trifluoromethoxy)hepta-1,3,5-triene;1,4-xylene?
1-ethyl-4-methylbenzene;(3Z,5E)-2-methylsulfanyl-5-(trifluoromethoxy)hepta-1,3,5-triene;1,4-xylene has a molecular weight of 450.61 g/mol, XLogP of 8.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methylbenzene;(3Z,5E)-2-methylsulfanyl-5-(trifluoromethoxy)hepta-1,3,5-triene;1,4-xylene is sourced from PubChem (CID 142207253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).