4-bromo-5-iodo-2-nitrobenzenethiol

C6H3BrINO2S — CID 171001731

IUPAC4-bromo-5-iodo-2-nitrobenzenethiol
SMILESO=[N+]([O-])c1cc(Br)c(I)cc1S
InChIInChI=1S/C6H3BrINO2S/c7-3-1-5(9(10)11)6(12)2-4(3)8/h1-2,12H
InChIKeyQOMDXGAYQNNFGF-UHFFFAOYSA-N
MW359.97 g/mol
LogP3.25
Rot. Bonds1

About 4-bromo-5-iodo-2-nitrobenzenethiol

4-bromo-5-iodo-2-nitrobenzenethiol (PubChem CID 171001731) has the molecular formula C6H3BrINO2S and a molecular weight of 359.97 g/mol. Its IUPAC name is 4-bromo-5-iodo-2-nitrobenzenethiol.

Molecular Properties

Compound Name4-bromo-5-iodo-2-nitrobenzenethiol
PubChem CID171001731
Molecular FormulaC6H3BrINO2S
Molecular Weight359.97 g/mol
Exact Mass358.81
IUPAC Name4-bromo-5-iodo-2-nitrobenzenethiol
SMILESO=[N+]([O-])c1cc(Br)c(I)cc1S
InChIInChI=1S/C6H3BrINO2S/c7-3-1-5(9(10)11)6(12)2-4(3)8/h1-2,12H
InChIKeyQOMDXGAYQNNFGF-UHFFFAOYSA-N
XLogP3.25
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.97
LogP ≤ 53.25
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-iodo-4-nitrobenzenethiol
CID 171001758
1-bromo-4,5-diiodo-2-nitrobenzene
CID 11503393
1-bromo-2-chloro-4-iodo-5-nitrobenzene
CID 50999507
1-bromo-2,4,5-trinitrobenzene
CID 13333986
5-amino-2,4-dinitrobenzenethiol
CID 88541379
5-methyl-2,4-dinitrobenzenethiol
CID 58962383
3-bromo-5-iodo-2-nitrobenzenethiol
CID 171001603
2-bromo-4-iodo-5-nitrobenzoic acid
CID 130624780
2-bromo-5-fluoro-4-nitroaniline
CID 57488513
5-methoxy-2,4-dinitrobenzenethiol
CID 101493596
2-bromo-5-fluoro-4-nitrophenol
CID 66598465
2,4-difluoro-5-nitrobenzenethiol
CID 90220196

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-iodo-2-nitrobenzenethiol?
The IUPAC name of 4-bromo-5-iodo-2-nitrobenzenethiol (CID 171001731) is 4-bromo-5-iodo-2-nitrobenzenethiol.
What is the SMILES notation for 4-bromo-5-iodo-2-nitrobenzenethiol?
The canonical SMILES for 4-bromo-5-iodo-2-nitrobenzenethiol is O=[N+]([O-])c1cc(Br)c(I)cc1S.
What is the InChIKey of 4-bromo-5-iodo-2-nitrobenzenethiol?
The InChIKey is QOMDXGAYQNNFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrINO2S/c7-3-1-5(9(10)11)6(12)2-4(3)8/h1-2,12H.
What are the key properties of 4-bromo-5-iodo-2-nitrobenzenethiol?
4-bromo-5-iodo-2-nitrobenzenethiol has a molecular weight of 359.97 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-iodo-2-nitrobenzenethiol is sourced from PubChem (CID 171001731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).