2-[(5-bromo-2-iodophenyl)methylsulfanyl]benzonitrile

C14H9BrINS — CID 162350950

IUPAC2-[(5-bromo-2-iodophenyl)methylsulfanyl]benzonitrile
SMILESN#Cc1ccccc1SCc1cc(Br)ccc1I
InChIInChI=1S/C14H9BrINS/c15-12-5-6-13(16)11(7-12)9-18-14-4-2-1-3-10(14)8-17/h1-7H,9H2
InChIKeyJMBQUNGULHLHKV-UHFFFAOYSA-N
MW430.11 g/mol
LogP5.22
Rot. Bonds3

About 2-[(5-bromo-2-iodophenyl)methylsulfanyl]benzonitrile

2-[(5-bromo-2-iodophenyl)methylsulfanyl]benzonitrile (PubChem CID 162350950) has the molecular formula C14H9BrINS and a molecular weight of 430.11 g/mol. Its IUPAC name is 2-[(5-bromo-2-iodophenyl)methylsulfanyl]benzonitrile.

Molecular Properties

Compound Name2-[(5-bromo-2-iodophenyl)methylsulfanyl]benzonitrile
PubChem CID162350950
Molecular FormulaC14H9BrINS
Molecular Weight430.11 g/mol
Exact Mass428.87
IUPAC Name2-[(5-bromo-2-iodophenyl)methylsulfanyl]benzonitrile
SMILESN#Cc1ccccc1SCc1cc(Br)ccc1I
InChIInChI=1S/C14H9BrINS/c15-12-5-6-13(16)11(7-12)9-18-14-4-2-1-3-10(14)8-17/h1-7H,9H2
InChIKeyJMBQUNGULHLHKV-UHFFFAOYSA-N
XLogP5.22
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.11
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-iodophenyl)methylsulfanyl]benzonitrile?
The IUPAC name of 2-[(5-bromo-2-iodophenyl)methylsulfanyl]benzonitrile (CID 162350950) is 2-[(5-bromo-2-iodophenyl)methylsulfanyl]benzonitrile.
What is the SMILES notation for 2-[(5-bromo-2-iodophenyl)methylsulfanyl]benzonitrile?
The canonical SMILES for 2-[(5-bromo-2-iodophenyl)methylsulfanyl]benzonitrile is N#Cc1ccccc1SCc1cc(Br)ccc1I.
What is the InChIKey of 2-[(5-bromo-2-iodophenyl)methylsulfanyl]benzonitrile?
The InChIKey is JMBQUNGULHLHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrINS/c15-12-5-6-13(16)11(7-12)9-18-14-4-2-1-3-10(14)8-17/h1-7H,9H2.
What are the key properties of 2-[(5-bromo-2-iodophenyl)methylsulfanyl]benzonitrile?
2-[(5-bromo-2-iodophenyl)methylsulfanyl]benzonitrile has a molecular weight of 430.11 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-iodophenyl)methylsulfanyl]benzonitrile is sourced from PubChem (CID 162350950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).