2-bromo-4-iodo-1-(4-nitrophenyl)sulfanylbenzene

C12H7BrINO2S — CID 91877763

IUPAC2-bromo-4-iodo-1-(4-nitrophenyl)sulfanylbenzene
SMILESO=[N+]([O-])c1ccc(Sc2ccc(I)cc2Br)cc1
InChIInChI=1S/C12H7BrINO2S/c13-11-7-8(14)1-6-12(11)18-10-4-2-9(3-5-10)15(16)17/h1-7H
InChIKeyGKRJLNVNVJVVQX-UHFFFAOYSA-N
MW436.07 g/mol
LogP5.11
Rot. Bonds3

About 2-bromo-4-iodo-1-(4-nitrophenyl)sulfanylbenzene

2-bromo-4-iodo-1-(4-nitrophenyl)sulfanylbenzene (PubChem CID 91877763) has the molecular formula C12H7BrINO2S and a molecular weight of 436.07 g/mol. Its IUPAC name is 2-bromo-4-iodo-1-(4-nitrophenyl)sulfanylbenzene.

Molecular Properties

Compound Name2-bromo-4-iodo-1-(4-nitrophenyl)sulfanylbenzene
PubChem CID91877763
Molecular FormulaC12H7BrINO2S
Molecular Weight436.07 g/mol
Exact Mass434.84
IUPAC Name2-bromo-4-iodo-1-(4-nitrophenyl)sulfanylbenzene
SMILESO=[N+]([O-])c1ccc(Sc2ccc(I)cc2Br)cc1
InChIInChI=1S/C12H7BrINO2S/c13-11-7-8(14)1-6-12(11)18-10-4-2-9(3-5-10)15(16)17/h1-7H
InChIKeyGKRJLNVNVJVVQX-UHFFFAOYSA-N
XLogP5.11
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.07
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878905
methyl 3-bromo-4-(4-nitrophenyl)sulfanylbenzoate
CID 91879375
methyl 5-iodo-2-(4-nitrophenyl)sulfanylbenzoate
CID 91877768
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene
CID 11774413
3-(2-bromo-4-nitrophenyl)sulfanylphenol
CID 104590962
2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene
CID 91876619
2,6-dibromo-4-(4-nitrophenyl)sulfanylpyridine
CID 10883644
2-(4-bromophenyl)sulfanyl-4-nitroaniline
CID 71505418
2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid
CID 139195799
4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene
CID 91876729
methyl 3-iodo-4-(4-nitrophenyl)sulfanylbenzoate
CID 91879376

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-iodo-1-(4-nitrophenyl)sulfanylbenzene?
The IUPAC name of 2-bromo-4-iodo-1-(4-nitrophenyl)sulfanylbenzene (CID 91877763) is 2-bromo-4-iodo-1-(4-nitrophenyl)sulfanylbenzene.
What is the SMILES notation for 2-bromo-4-iodo-1-(4-nitrophenyl)sulfanylbenzene?
The canonical SMILES for 2-bromo-4-iodo-1-(4-nitrophenyl)sulfanylbenzene is O=[N+]([O-])c1ccc(Sc2ccc(I)cc2Br)cc1.
What is the InChIKey of 2-bromo-4-iodo-1-(4-nitrophenyl)sulfanylbenzene?
The InChIKey is GKRJLNVNVJVVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrINO2S/c13-11-7-8(14)1-6-12(11)18-10-4-2-9(3-5-10)15(16)17/h1-7H.
What are the key properties of 2-bromo-4-iodo-1-(4-nitrophenyl)sulfanylbenzene?
2-bromo-4-iodo-1-(4-nitrophenyl)sulfanylbenzene has a molecular weight of 436.07 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-iodo-1-(4-nitrophenyl)sulfanylbenzene is sourced from PubChem (CID 91877763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).