[2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]phenyl] thiocyanate

C24H16F3NOS — CID 155260675

IUPAC[2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]phenyl] thiocyanate
SMILESCc1cc(-c2ccc(SC#N)c(C)c2)ccc1C#Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H16F3NOS/c1-16-13-20(21-9-12-23(30-15-28)17(2)14-21)8-7-19(16)6-3-18-4-10-22(11-5-18)29-24(25,26)27/h4-5,7-14H,1-2H3
InChIKeyIJVORKQMKOEUIQ-UHFFFAOYSA-N
MW423.46 g/mol
LogP6.84
Rot. Bonds3

About [2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]phenyl] thiocyanate

[2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]phenyl] thiocyanate (PubChem CID 155260675) has the molecular formula C24H16F3NOS and a molecular weight of 423.46 g/mol. Its IUPAC name is [2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]phenyl] thiocyanate.

Molecular Properties

Compound Name[2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]phenyl] thiocyanate
PubChem CID155260675
Molecular FormulaC24H16F3NOS
Molecular Weight423.46 g/mol
Exact Mass423.09
IUPAC Name[2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]phenyl] thiocyanate
SMILESCc1cc(-c2ccc(SC#N)c(C)c2)ccc1C#Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H16F3NOS/c1-16-13-20(21-9-12-23(30-15-28)17(2)14-21)8-7-19(16)6-3-18-4-10-22(11-5-18)29-24(25,26)27/h4-5,7-14H,1-2H3
InChIKeyIJVORKQMKOEUIQ-UHFFFAOYSA-N
XLogP6.84
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.46
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-4-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]phenyl] thiocyanate
CID 155260926
[5-chloro-6-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-3-pyridinyl] thiocyanate
CID 164525952
[2-fluoro-4-[2-[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-6-methylphenyl] thiocyanate
CID 155260923
1-isothiocyanato-2-methyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene
CID 155260774
[4-[2-[3-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate
CID 155260835
3-[4-(trifluoromethoxy)phenyl]prop-2-ynenitrile
CID 116791032
2-methyl-4-[4-(trifluoromethoxy)phenyl]aniline
CID 54912467
1-fluoro-6-(4-pentylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139851535
4-[4-(trifluoromethoxy)phenyl]but-3-ynenitrile
CID 170475373
[2-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methanamine
CID 155804270
4-[(E)-1,2-difluoropent-1-enyl]-2-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 22991455
2-methyl-1-[2-(4-pentylcyclohexyl)ethynyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 102017850

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]phenyl] thiocyanate?
The IUPAC name of [2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]phenyl] thiocyanate (CID 155260675) is [2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]phenyl] thiocyanate.
What is the SMILES notation for [2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]phenyl] thiocyanate?
The canonical SMILES for [2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]phenyl] thiocyanate is Cc1cc(-c2ccc(SC#N)c(C)c2)ccc1C#Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]phenyl] thiocyanate?
The InChIKey is IJVORKQMKOEUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3NOS/c1-16-13-20(21-9-12-23(30-15-28)17(2)14-21)8-7-19(16)6-3-18-4-10-22(11-5-18)29-24(25,26)27/h4-5,7-14H,1-2H3.
What are the key properties of [2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]phenyl] thiocyanate?
[2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]phenyl] thiocyanate has a molecular weight of 423.46 g/mol, XLogP of 6.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]phenyl] thiocyanate is sourced from PubChem (CID 155260675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).