bis(2-bromophenyl)-phenylsulfanium

C18H13Br2S+ — CID 87491135

IUPACbis(2-bromophenyl)-phenylsulfanium
SMILESBrc1ccccc1[S+](c1ccccc1)c1ccccc1Br
InChIInChI=1S/C18H13Br2S/c19-15-10-4-6-12-17(15)21(14-8-2-1-3-9-14)18-13-7-5-11-16(18)20/h1-13H/q+1
InChIKeyCLMPGPUHHDLNSX-UHFFFAOYSA-N
MW421.18 g/mol
LogP6.31
Rot. Bonds3

About bis(2-bromophenyl)-phenylsulfanium

bis(2-bromophenyl)-phenylsulfanium (PubChem CID 87491135) has the molecular formula C18H13Br2S+ and a molecular weight of 421.18 g/mol. Its IUPAC name is bis(2-bromophenyl)-phenylsulfanium.

Molecular Properties

Compound Namebis(2-bromophenyl)-phenylsulfanium
PubChem CID87491135
Molecular FormulaC18H13Br2S+
Molecular Weight421.18 g/mol
Exact Mass418.91
IUPAC Namebis(2-bromophenyl)-phenylsulfanium
SMILESBrc1ccccc1[S+](c1ccccc1)c1ccccc1Br
InChIInChI=1S/C18H13Br2S/c19-15-10-4-6-12-17(15)21(14-8-2-1-3-9-14)18-13-7-5-11-16(18)20/h1-13H/q+1
InChIKeyCLMPGPUHHDLNSX-UHFFFAOYSA-N
XLogP6.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.18
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze bis(2-bromophenyl)-phenylsulfanium 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 bis(2-bromophenyl)-phenylsulfanium?
The IUPAC name of bis(2-bromophenyl)-phenylsulfanium (CID 87491135) is bis(2-bromophenyl)-phenylsulfanium.
What is the SMILES notation for bis(2-bromophenyl)-phenylsulfanium?
The canonical SMILES for bis(2-bromophenyl)-phenylsulfanium is Brc1ccccc1[S+](c1ccccc1)c1ccccc1Br.
What is the InChIKey of bis(2-bromophenyl)-phenylsulfanium?
The InChIKey is CLMPGPUHHDLNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Br2S/c19-15-10-4-6-12-17(15)21(14-8-2-1-3-9-14)18-13-7-5-11-16(18)20/h1-13H/q+1.
What are the key properties of bis(2-bromophenyl)-phenylsulfanium?
bis(2-bromophenyl)-phenylsulfanium has a molecular weight of 421.18 g/mol, XLogP of 6.31, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-bromophenyl)-phenylsulfanium is sourced from PubChem (CID 87491135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).