6-bromo-4-(4-methylphenyl)sulfanylisoquinoline

C16H12BrNS — CID 151635182

IUPAC6-bromo-4-(4-methylphenyl)sulfanylisoquinoline
SMILESCc1ccc(Sc2cncc3ccc(Br)cc23)cc1
InChIInChI=1S/C16H12BrNS/c1-11-2-6-14(7-3-11)19-16-10-18-9-12-4-5-13(17)8-15(12)16/h2-10H,1H3
InChIKeyQRISINHEECTFKV-UHFFFAOYSA-N
MW330.25 g/mol
LogP5.46
Rot. Bonds2

About 6-bromo-4-(4-methylphenyl)sulfanylisoquinoline

6-bromo-4-(4-methylphenyl)sulfanylisoquinoline (PubChem CID 151635182) has the molecular formula C16H12BrNS and a molecular weight of 330.25 g/mol. Its IUPAC name is 6-bromo-4-(4-methylphenyl)sulfanylisoquinoline.

Molecular Properties

Compound Name6-bromo-4-(4-methylphenyl)sulfanylisoquinoline
PubChem CID151635182
Molecular FormulaC16H12BrNS
Molecular Weight330.25 g/mol
Exact Mass328.99
IUPAC Name6-bromo-4-(4-methylphenyl)sulfanylisoquinoline
SMILESCc1ccc(Sc2cncc3ccc(Br)cc23)cc1
InChIInChI=1S/C16H12BrNS/c1-11-2-6-14(7-3-11)19-16-10-18-9-12-4-5-13(17)8-15(12)16/h2-10H,1H3
InChIKeyQRISINHEECTFKV-UHFFFAOYSA-N
XLogP5.46
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.25
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-bromo-4-(4-methylphenyl)sulfanylisoquinoline 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 6-bromo-4-(4-methylphenyl)sulfanylisoquinoline?
The IUPAC name of 6-bromo-4-(4-methylphenyl)sulfanylisoquinoline (CID 151635182) is 6-bromo-4-(4-methylphenyl)sulfanylisoquinoline.
What is the SMILES notation for 6-bromo-4-(4-methylphenyl)sulfanylisoquinoline?
The canonical SMILES for 6-bromo-4-(4-methylphenyl)sulfanylisoquinoline is Cc1ccc(Sc2cncc3ccc(Br)cc23)cc1.
What is the InChIKey of 6-bromo-4-(4-methylphenyl)sulfanylisoquinoline?
The InChIKey is QRISINHEECTFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNS/c1-11-2-6-14(7-3-11)19-16-10-18-9-12-4-5-13(17)8-15(12)16/h2-10H,1H3.
What are the key properties of 6-bromo-4-(4-methylphenyl)sulfanylisoquinoline?
6-bromo-4-(4-methylphenyl)sulfanylisoquinoline has a molecular weight of 330.25 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(4-methylphenyl)sulfanylisoquinoline is sourced from PubChem (CID 151635182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).