1-benzylsulfanyl-4-iodobenzene

C13H11IS — CID 15517327

IUPAC1-benzylsulfanyl-4-iodobenzene
SMILESIc1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C13H11IS/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyHRUKABZNJAGVBV-UHFFFAOYSA-N
MW326.20 g/mol
LogP4.58
Rot. Bonds3

About 1-benzylsulfanyl-4-iodobenzene

1-benzylsulfanyl-4-iodobenzene (PubChem CID 15517327) has the molecular formula C13H11IS and a molecular weight of 326.20 g/mol. Its IUPAC name is 1-benzylsulfanyl-4-iodobenzene.

Molecular Properties

Compound Name1-benzylsulfanyl-4-iodobenzene
PubChem CID15517327
Molecular FormulaC13H11IS
Molecular Weight326.20 g/mol
Exact Mass325.96
IUPAC Name1-benzylsulfanyl-4-iodobenzene
SMILESIc1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C13H11IS/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyHRUKABZNJAGVBV-UHFFFAOYSA-N
XLogP4.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 54.58
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-benzylsulfanyl-4-iodobenzene?
The IUPAC name of 1-benzylsulfanyl-4-iodobenzene (CID 15517327) is 1-benzylsulfanyl-4-iodobenzene.
What is the SMILES notation for 1-benzylsulfanyl-4-iodobenzene?
The canonical SMILES for 1-benzylsulfanyl-4-iodobenzene is Ic1ccc(SCc2ccccc2)cc1.
What is the InChIKey of 1-benzylsulfanyl-4-iodobenzene?
The InChIKey is HRUKABZNJAGVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IS/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of 1-benzylsulfanyl-4-iodobenzene?
1-benzylsulfanyl-4-iodobenzene has a molecular weight of 326.20 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-4-iodobenzene is sourced from PubChem (CID 15517327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).