7-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole

C28H17F3S2 — CID 58121720

IUPAC7-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCc1ccc(-c2ccc3c(c2)sc2c4ccc(-c5ccc(C(F)(F)F)cc5)cc4sc32)cc1
InChIInChI=1S/C28H17F3S2/c1-16-2-4-17(5-3-16)19-8-12-22-24(14-19)32-27-23-13-9-20(15-25(23)33-26(22)27)18-6-10-21(11-7-18)28(29,30)31/h2-15H,1H3
InChIKeyYVPBNSXYKPMNTQ-UHFFFAOYSA-N
MW474.57 g/mol
LogP9.93
Rot. Bonds2

About 7-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole

7-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole (PubChem CID 58121720) has the molecular formula C28H17F3S2 and a molecular weight of 474.57 g/mol. Its IUPAC name is 7-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole.

Molecular Properties

Compound Name7-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID58121720
Molecular FormulaC28H17F3S2
Molecular Weight474.57 g/mol
Exact Mass474.07
IUPAC Name7-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCc1ccc(-c2ccc3c(c2)sc2c4ccc(-c5ccc(C(F)(F)F)cc5)cc4sc32)cc1
InChIInChI=1S/C28H17F3S2/c1-16-2-4-17(5-3-16)19-8-12-22-24(14-19)32-27-23-13-9-20(15-25(23)33-26(22)27)18-6-10-21(11-7-18)28(29,30)31/h2-15H,1H3
InChIKeyYVPBNSXYKPMNTQ-UHFFFAOYSA-N
XLogP9.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole 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 7-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole?
The IUPAC name of 7-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole (CID 58121720) is 7-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole.
What is the SMILES notation for 7-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole?
The canonical SMILES for 7-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole is Cc1ccc(-c2ccc3c(c2)sc2c4ccc(-c5ccc(C(F)(F)F)cc5)cc4sc32)cc1.
What is the InChIKey of 7-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole?
The InChIKey is YVPBNSXYKPMNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F3S2/c1-16-2-4-17(5-3-16)19-8-12-22-24(14-19)32-27-23-13-9-20(15-25(23)33-26(22)27)18-6-10-21(11-7-18)28(29,30)31/h2-15H,1H3.
What are the key properties of 7-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole?
7-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole has a molecular weight of 474.57 g/mol, XLogP of 9.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole is sourced from PubChem (CID 58121720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).