1-bromo-2-iodo-4-methylsulfanylbenzene

C7H6BrIS — CID 91881156

IUPAC1-bromo-2-iodo-4-methylsulfanylbenzene
SMILESCSc1ccc(Br)c(I)c1
InChIInChI=1S/C7H6BrIS/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,1H3
InChIKeyQZTGTISTTCQSJN-UHFFFAOYSA-N
MW329.00 g/mol
LogP3.78
Rot. Bonds1

About 1-bromo-2-iodo-4-methylsulfanylbenzene

1-bromo-2-iodo-4-methylsulfanylbenzene (PubChem CID 91881156) has the molecular formula C7H6BrIS and a molecular weight of 329.00 g/mol. Its IUPAC name is 1-bromo-2-iodo-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1-bromo-2-iodo-4-methylsulfanylbenzene
PubChem CID91881156
Molecular FormulaC7H6BrIS
Molecular Weight329.00 g/mol
Exact Mass327.84
IUPAC Name1-bromo-2-iodo-4-methylsulfanylbenzene
SMILESCSc1ccc(Br)c(I)c1
InChIInChI=1S/C7H6BrIS/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,1H3
InChIKeyQZTGTISTTCQSJN-UHFFFAOYSA-N
XLogP3.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.00
LogP ≤ 53.78
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-bromo-2-iodo-4-methylsulfanylbenzene?
The IUPAC name of 1-bromo-2-iodo-4-methylsulfanylbenzene (CID 91881156) is 1-bromo-2-iodo-4-methylsulfanylbenzene.
What is the SMILES notation for 1-bromo-2-iodo-4-methylsulfanylbenzene?
The canonical SMILES for 1-bromo-2-iodo-4-methylsulfanylbenzene is CSc1ccc(Br)c(I)c1.
What is the InChIKey of 1-bromo-2-iodo-4-methylsulfanylbenzene?
The InChIKey is QZTGTISTTCQSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrIS/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,1H3.
What are the key properties of 1-bromo-2-iodo-4-methylsulfanylbenzene?
1-bromo-2-iodo-4-methylsulfanylbenzene has a molecular weight of 329.00 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-iodo-4-methylsulfanylbenzene is sourced from PubChem (CID 91881156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).