2-bromo-1-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)benzene

C14H10BrF3S — CID 68683971

IUPAC2-bromo-1-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)benzene
SMILESCc1ccc(Sc2ccc(C(F)(F)F)cc2Br)cc1
InChIInChI=1S/C14H10BrF3S/c1-9-2-5-11(6-3-9)19-13-7-4-10(8-12(13)15)14(16,17)18/h2-8H,1H3
InChIKeyUHTKRJPLGCPXSQ-UHFFFAOYSA-N
MW347.20 g/mol
LogP5.93
Rot. Bonds2

About 2-bromo-1-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)benzene

2-bromo-1-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)benzene (PubChem CID 68683971) has the molecular formula C14H10BrF3S and a molecular weight of 347.20 g/mol. Its IUPAC name is 2-bromo-1-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-bromo-1-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)benzene
PubChem CID68683971
Molecular FormulaC14H10BrF3S
Molecular Weight347.20 g/mol
Exact Mass345.96
IUPAC Name2-bromo-1-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)benzene
SMILESCc1ccc(Sc2ccc(C(F)(F)F)cc2Br)cc1
InChIInChI=1S/C14H10BrF3S/c1-9-2-5-11(6-3-9)19-13-7-4-10(8-12(13)15)14(16,17)18/h2-8H,1H3
InChIKeyUHTKRJPLGCPXSQ-UHFFFAOYSA-N
XLogP5.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.20
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-bromo-1-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)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 2-bromo-1-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)benzene?
The IUPAC name of 2-bromo-1-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)benzene (CID 68683971) is 2-bromo-1-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-bromo-1-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-bromo-1-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)benzene is Cc1ccc(Sc2ccc(C(F)(F)F)cc2Br)cc1.
What is the InChIKey of 2-bromo-1-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)benzene?
The InChIKey is UHTKRJPLGCPXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF3S/c1-9-2-5-11(6-3-9)19-13-7-4-10(8-12(13)15)14(16,17)18/h2-8H,1H3.
What are the key properties of 2-bromo-1-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)benzene?
2-bromo-1-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)benzene has a molecular weight of 347.20 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 68683971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).