1-iodo-4-methylsulfanyl-2-phenylbenzene

C13H11IS — CID 130344978

IUPAC1-iodo-4-methylsulfanyl-2-phenylbenzene
SMILESCSc1ccc(I)c(-c2ccccc2)c1
InChIInChI=1S/C13H11IS/c1-15-11-7-8-13(14)12(9-11)10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyHVGCHRNKGTVKHL-UHFFFAOYSA-N
MW326.20 g/mol
LogP4.68
Rot. Bonds2

About 1-iodo-4-methylsulfanyl-2-phenylbenzene

1-iodo-4-methylsulfanyl-2-phenylbenzene (PubChem CID 130344978) has the molecular formula C13H11IS and a molecular weight of 326.20 g/mol. Its IUPAC name is 1-iodo-4-methylsulfanyl-2-phenylbenzene.

Molecular Properties

Compound Name1-iodo-4-methylsulfanyl-2-phenylbenzene
PubChem CID130344978
Molecular FormulaC13H11IS
Molecular Weight326.20 g/mol
Exact Mass325.96
IUPAC Name1-iodo-4-methylsulfanyl-2-phenylbenzene
SMILESCSc1ccc(I)c(-c2ccccc2)c1
InChIInChI=1S/C13H11IS/c1-15-11-7-8-13(14)12(9-11)10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyHVGCHRNKGTVKHL-UHFFFAOYSA-N
XLogP4.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 54.68
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-iodo-4-methylsulfanyl-2-phenylbenzene?
The IUPAC name of 1-iodo-4-methylsulfanyl-2-phenylbenzene (CID 130344978) is 1-iodo-4-methylsulfanyl-2-phenylbenzene.
What is the SMILES notation for 1-iodo-4-methylsulfanyl-2-phenylbenzene?
The canonical SMILES for 1-iodo-4-methylsulfanyl-2-phenylbenzene is CSc1ccc(I)c(-c2ccccc2)c1.
What is the InChIKey of 1-iodo-4-methylsulfanyl-2-phenylbenzene?
The InChIKey is HVGCHRNKGTVKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IS/c1-15-11-7-8-13(14)12(9-11)10-5-3-2-4-6-10/h2-9H,1H3.
What are the key properties of 1-iodo-4-methylsulfanyl-2-phenylbenzene?
1-iodo-4-methylsulfanyl-2-phenylbenzene has a molecular weight of 326.20 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-methylsulfanyl-2-phenylbenzene is sourced from PubChem (CID 130344978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).