1-bromo-4-[(4-iodophenyl)methylsulfanyl]benzene

C13H10BrIS — CID 65490747

IUPAC1-bromo-4-[(4-iodophenyl)methylsulfanyl]benzene
SMILESBrc1ccc(SCc2ccc(I)cc2)cc1
InChIInChI=1S/C13H10BrIS/c14-11-3-7-13(8-4-11)16-9-10-1-5-12(15)6-2-10/h1-8H,9H2
InChIKeySPQUWDDTWUNHMW-UHFFFAOYSA-N
MW405.10 g/mol
LogP5.35
Rot. Bonds3

About 1-bromo-4-[(4-iodophenyl)methylsulfanyl]benzene

1-bromo-4-[(4-iodophenyl)methylsulfanyl]benzene (PubChem CID 65490747) has the molecular formula C13H10BrIS and a molecular weight of 405.10 g/mol. Its IUPAC name is 1-bromo-4-[(4-iodophenyl)methylsulfanyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[(4-iodophenyl)methylsulfanyl]benzene
PubChem CID65490747
Molecular FormulaC13H10BrIS
Molecular Weight405.10 g/mol
Exact Mass403.87
IUPAC Name1-bromo-4-[(4-iodophenyl)methylsulfanyl]benzene
SMILESBrc1ccc(SCc2ccc(I)cc2)cc1
InChIInChI=1S/C13H10BrIS/c14-11-3-7-13(8-4-11)16-9-10-1-5-12(15)6-2-10/h1-8H,9H2
InChIKeySPQUWDDTWUNHMW-UHFFFAOYSA-N
XLogP5.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.10
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(4-iodophenyl)methylsulfanyl]benzene?
The IUPAC name of 1-bromo-4-[(4-iodophenyl)methylsulfanyl]benzene (CID 65490747) is 1-bromo-4-[(4-iodophenyl)methylsulfanyl]benzene.
What is the SMILES notation for 1-bromo-4-[(4-iodophenyl)methylsulfanyl]benzene?
The canonical SMILES for 1-bromo-4-[(4-iodophenyl)methylsulfanyl]benzene is Brc1ccc(SCc2ccc(I)cc2)cc1.
What is the InChIKey of 1-bromo-4-[(4-iodophenyl)methylsulfanyl]benzene?
The InChIKey is SPQUWDDTWUNHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrIS/c14-11-3-7-13(8-4-11)16-9-10-1-5-12(15)6-2-10/h1-8H,9H2.
What are the key properties of 1-bromo-4-[(4-iodophenyl)methylsulfanyl]benzene?
1-bromo-4-[(4-iodophenyl)methylsulfanyl]benzene has a molecular weight of 405.10 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(4-iodophenyl)methylsulfanyl]benzene is sourced from PubChem (CID 65490747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).