1-bromo-3-ethylsulfanyl-2-iodobenzene

C8H8BrIS — CID 91875924

IUPAC1-bromo-3-ethylsulfanyl-2-iodobenzene
SMILESCCSc1cccc(Br)c1I
InChIInChI=1S/C8H8BrIS/c1-2-11-7-5-3-4-6(9)8(7)10/h3-5H,2H2,1H3
InChIKeyZMWFGQOHOBXUSY-UHFFFAOYSA-N
MW343.03 g/mol
LogP4.17
Rot. Bonds2

About 1-bromo-3-ethylsulfanyl-2-iodobenzene

1-bromo-3-ethylsulfanyl-2-iodobenzene (PubChem CID 91875924) has the molecular formula C8H8BrIS and a molecular weight of 343.03 g/mol. Its IUPAC name is 1-bromo-3-ethylsulfanyl-2-iodobenzene.

Molecular Properties

Compound Name1-bromo-3-ethylsulfanyl-2-iodobenzene
PubChem CID91875924
Molecular FormulaC8H8BrIS
Molecular Weight343.03 g/mol
Exact Mass341.86
IUPAC Name1-bromo-3-ethylsulfanyl-2-iodobenzene
SMILESCCSc1cccc(Br)c1I
InChIInChI=1S/C8H8BrIS/c1-2-11-7-5-3-4-6(9)8(7)10/h3-5H,2H2,1H3
InChIKeyZMWFGQOHOBXUSY-UHFFFAOYSA-N
XLogP4.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.03
LogP ≤ 54.17
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-3-ethylsulfanyl-2-iodobenzene?
The IUPAC name of 1-bromo-3-ethylsulfanyl-2-iodobenzene (CID 91875924) is 1-bromo-3-ethylsulfanyl-2-iodobenzene.
What is the SMILES notation for 1-bromo-3-ethylsulfanyl-2-iodobenzene?
The canonical SMILES for 1-bromo-3-ethylsulfanyl-2-iodobenzene is CCSc1cccc(Br)c1I.
What is the InChIKey of 1-bromo-3-ethylsulfanyl-2-iodobenzene?
The InChIKey is ZMWFGQOHOBXUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrIS/c1-2-11-7-5-3-4-6(9)8(7)10/h3-5H,2H2,1H3.
What are the key properties of 1-bromo-3-ethylsulfanyl-2-iodobenzene?
1-bromo-3-ethylsulfanyl-2-iodobenzene has a molecular weight of 343.03 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-ethylsulfanyl-2-iodobenzene is sourced from PubChem (CID 91875924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).