2-bromo-1-iodo-4-methylsulfanylbenzene

C7H6BrIS — CID 91880740

IUPAC2-bromo-1-iodo-4-methylsulfanylbenzene
SMILESCSc1ccc(I)c(Br)c1
InChIInChI=1S/C7H6BrIS/c1-10-5-2-3-7(9)6(8)4-5/h2-4H,1H3
InChIKeyMDYKVLAYXCJENE-UHFFFAOYSA-N
MW329.00 g/mol
LogP3.78
Rot. Bonds1

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

2-bromo-1-iodo-4-methylsulfanylbenzene (PubChem CID 91880740) has the molecular formula C7H6BrIS and a molecular weight of 329.00 g/mol. Its IUPAC name is 2-bromo-1-iodo-4-methylsulfanylbenzene.

Molecular Properties

Compound Name2-bromo-1-iodo-4-methylsulfanylbenzene
PubChem CID91880740
Molecular FormulaC7H6BrIS
Molecular Weight329.00 g/mol
Exact Mass327.84
IUPAC Name2-bromo-1-iodo-4-methylsulfanylbenzene
SMILESCSc1ccc(I)c(Br)c1
InChIInChI=1S/C7H6BrIS/c1-10-5-2-3-7(9)6(8)4-5/h2-4H,1H3
InChIKeyMDYKVLAYXCJENE-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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Related Compounds

1-bromo-2-iodo-4-methylsulfanylbenzene
CID 91881156
2-bromo-1-fluoro-4-methylsulfanylbenzene
CID 83409864
2-chloro-1-iodo-4-methylsulfanylbenzene
CID 67280544
2-bromo-1-ethyl-4-methylsulfanylbenzene
CID 91880744
1-iodo-4-methylsulfanyl-2-phenylbenzene
CID 130344978
2-iodo-4-methylsulfanylaniline
CID 19858575
2-bromo-6-methylsulfanylnaphthalene
CID 22018449
1-bromo-4-methylsulfanyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 76972933
3-bromo-4-iodobenzenethiol
CID 91873960
3-(2-bromo-4-methylsulfanylphenyl)propan-1-ol
CID 154110714
1-bromo-3-methylsulfanylbenzene
CID 2735627
1-(3-bromo-4-iodophenyl)ethanamine
CID 126971704

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-iodo-4-methylsulfanylbenzene?
The IUPAC name of 2-bromo-1-iodo-4-methylsulfanylbenzene (CID 91880740) is 2-bromo-1-iodo-4-methylsulfanylbenzene.
What is the SMILES notation for 2-bromo-1-iodo-4-methylsulfanylbenzene?
The canonical SMILES for 2-bromo-1-iodo-4-methylsulfanylbenzene is CSc1ccc(I)c(Br)c1.
What is the InChIKey of 2-bromo-1-iodo-4-methylsulfanylbenzene?
The InChIKey is MDYKVLAYXCJENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrIS/c1-10-5-2-3-7(9)6(8)4-5/h2-4H,1H3.
What are the key properties of 2-bromo-1-iodo-4-methylsulfanylbenzene?
2-bromo-1-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 2-bromo-1-iodo-4-methylsulfanylbenzene is sourced from PubChem (CID 91880740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).