4-tert-butyl-1-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)benzene

C21H25F3S — CID 15655343

IUPAC4-tert-butyl-1-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)benzene
SMILESCC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2SC(F)(F)F)cc1
InChIInChI=1S/C21H25F3S/c1-19(2,3)15-9-7-14(8-10-15)17-12-11-16(20(4,5)6)13-18(17)25-21(22,23)24/h7-13H,1-6H3
InChIKeyNRQYARJXYFHBEB-UHFFFAOYSA-N
MW366.49 g/mol
LogP7.56
Rot. Bonds2

About 4-tert-butyl-1-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)benzene

4-tert-butyl-1-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)benzene (PubChem CID 15655343) has the molecular formula C21H25F3S and a molecular weight of 366.49 g/mol. Its IUPAC name is 4-tert-butyl-1-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name4-tert-butyl-1-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)benzene
PubChem CID15655343
Molecular FormulaC21H25F3S
Molecular Weight366.49 g/mol
Exact Mass366.16
IUPAC Name4-tert-butyl-1-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)benzene
SMILESCC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2SC(F)(F)F)cc1
InChIInChI=1S/C21H25F3S/c1-19(2,3)15-9-7-14(8-10-15)17-12-11-16(20(4,5)6)13-18(17)25-21(22,23)24/h7-13H,1-6H3
InChIKeyNRQYARJXYFHBEB-UHFFFAOYSA-N
XLogP7.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.49
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-tert-butyl-1-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 4-tert-butyl-1-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)benzene (CID 15655343) is 4-tert-butyl-1-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 4-tert-butyl-1-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 4-tert-butyl-1-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)benzene is CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2SC(F)(F)F)cc1.
What is the InChIKey of 4-tert-butyl-1-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)benzene?
The InChIKey is NRQYARJXYFHBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3S/c1-19(2,3)15-9-7-14(8-10-15)17-12-11-16(20(4,5)6)13-18(17)25-21(22,23)24/h7-13H,1-6H3.
What are the key properties of 4-tert-butyl-1-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)benzene?
4-tert-butyl-1-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)benzene has a molecular weight of 366.49 g/mol, XLogP of 7.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 15655343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).