2-(2-iodophenyl)sulfanyl-1,3,5-trimethylbenzene

C15H15IS — CID 91875706

IUPAC2-(2-iodophenyl)sulfanyl-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(Sc2ccccc2I)c(C)c1
InChIInChI=1S/C15H15IS/c1-10-8-11(2)15(12(3)9-10)17-14-7-5-4-6-13(14)16/h4-9H,1-3H3
InChIKeyQDBJZSWFTUQIOJ-UHFFFAOYSA-N
MW354.26 g/mol
LogP5.37
Rot. Bonds2

About 2-(2-iodophenyl)sulfanyl-1,3,5-trimethylbenzene

2-(2-iodophenyl)sulfanyl-1,3,5-trimethylbenzene (PubChem CID 91875706) has the molecular formula C15H15IS and a molecular weight of 354.26 g/mol. Its IUPAC name is 2-(2-iodophenyl)sulfanyl-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-(2-iodophenyl)sulfanyl-1,3,5-trimethylbenzene
PubChem CID91875706
Molecular FormulaC15H15IS
Molecular Weight354.26 g/mol
Exact Mass353.99
IUPAC Name2-(2-iodophenyl)sulfanyl-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(Sc2ccccc2I)c(C)c1
InChIInChI=1S/C15H15IS/c1-10-8-11(2)15(12(3)9-10)17-14-7-5-4-6-13(14)16/h4-9H,1-3H3
InChIKeyQDBJZSWFTUQIOJ-UHFFFAOYSA-N
XLogP5.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.26
LogP ≤ 55.37
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 2-(2-iodophenyl)sulfanyl-1,3,5-trimethylbenzene?
The IUPAC name of 2-(2-iodophenyl)sulfanyl-1,3,5-trimethylbenzene (CID 91875706) is 2-(2-iodophenyl)sulfanyl-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-(2-iodophenyl)sulfanyl-1,3,5-trimethylbenzene?
The canonical SMILES for 2-(2-iodophenyl)sulfanyl-1,3,5-trimethylbenzene is Cc1cc(C)c(Sc2ccccc2I)c(C)c1.
What is the InChIKey of 2-(2-iodophenyl)sulfanyl-1,3,5-trimethylbenzene?
The InChIKey is QDBJZSWFTUQIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IS/c1-10-8-11(2)15(12(3)9-10)17-14-7-5-4-6-13(14)16/h4-9H,1-3H3.
What are the key properties of 2-(2-iodophenyl)sulfanyl-1,3,5-trimethylbenzene?
2-(2-iodophenyl)sulfanyl-1,3,5-trimethylbenzene has a molecular weight of 354.26 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodophenyl)sulfanyl-1,3,5-trimethylbenzene is sourced from PubChem (CID 91875706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).