1,3-diiodo-2-methylsulfanylbenzene

C7H6I2S — CID 91881136

IUPAC1,3-diiodo-2-methylsulfanylbenzene
SMILESCSc1c(I)cccc1I
InChIInChI=1S/C7H6I2S/c1-10-7-5(8)3-2-4-6(7)9/h2-4H,1H3
InChIKeyQIMFVVVJVPJZMR-UHFFFAOYSA-N
MW376.00 g/mol
LogP3.62
Rot. Bonds1

About 1,3-diiodo-2-methylsulfanylbenzene

1,3-diiodo-2-methylsulfanylbenzene (PubChem CID 91881136) has the molecular formula C7H6I2S and a molecular weight of 376.00 g/mol. Its IUPAC name is 1,3-diiodo-2-methylsulfanylbenzene.

Molecular Properties

Compound Name1,3-diiodo-2-methylsulfanylbenzene
PubChem CID91881136
Molecular FormulaC7H6I2S
Molecular Weight376.00 g/mol
Exact Mass375.83
IUPAC Name1,3-diiodo-2-methylsulfanylbenzene
SMILESCSc1c(I)cccc1I
InChIInChI=1S/C7H6I2S/c1-10-7-5(8)3-2-4-6(7)9/h2-4H,1H3
InChIKeyQIMFVVVJVPJZMR-UHFFFAOYSA-N
XLogP3.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.00
LogP ≤ 53.62
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 1,3-diiodo-2-methylsulfanylbenzene?
The IUPAC name of 1,3-diiodo-2-methylsulfanylbenzene (CID 91881136) is 1,3-diiodo-2-methylsulfanylbenzene.
What is the SMILES notation for 1,3-diiodo-2-methylsulfanylbenzene?
The canonical SMILES for 1,3-diiodo-2-methylsulfanylbenzene is CSc1c(I)cccc1I.
What is the InChIKey of 1,3-diiodo-2-methylsulfanylbenzene?
The InChIKey is QIMFVVVJVPJZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6I2S/c1-10-7-5(8)3-2-4-6(7)9/h2-4H,1H3.
What are the key properties of 1,3-diiodo-2-methylsulfanylbenzene?
1,3-diiodo-2-methylsulfanylbenzene has a molecular weight of 376.00 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diiodo-2-methylsulfanylbenzene is sourced from PubChem (CID 91881136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).