5-bromo-2-iodo-4-nitrobenzenethiol

C6H3BrINO2S — CID 171001758

IUPAC5-bromo-2-iodo-4-nitrobenzenethiol
SMILESO=[N+]([O-])c1cc(I)c(S)cc1Br
InChIInChI=1S/C6H3BrINO2S/c7-3-1-6(12)4(8)2-5(3)9(10)11/h1-2,12H
InChIKeyYQVQWNBQEOGDGQ-UHFFFAOYSA-N
MW359.97 g/mol
LogP3.25
Rot. Bonds1

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

5-bromo-2-iodo-4-nitrobenzenethiol (PubChem CID 171001758) has the molecular formula C6H3BrINO2S and a molecular weight of 359.97 g/mol. Its IUPAC name is 5-bromo-2-iodo-4-nitrobenzenethiol.

Molecular Properties

Compound Name5-bromo-2-iodo-4-nitrobenzenethiol
PubChem CID171001758
Molecular FormulaC6H3BrINO2S
Molecular Weight359.97 g/mol
Exact Mass358.81
IUPAC Name5-bromo-2-iodo-4-nitrobenzenethiol
SMILESO=[N+]([O-])c1cc(I)c(S)cc1Br
InChIInChI=1S/C6H3BrINO2S/c7-3-1-6(12)4(8)2-5(3)9(10)11/h1-2,12H
InChIKeyYQVQWNBQEOGDGQ-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

1-bromo-4,5-diiodo-2-nitrobenzene
CID 11503393
4-bromo-5-iodo-2-nitrobenzenethiol
CID 171001731
1-bromo-2,4,5-trinitrobenzene
CID 13333986
1,5-dibromo-2-chloro-4-nitrobenzene
CID 154213219
3-bromo-4-nitrobicyclo[4.2.0]octa-1,3,5-triene
CID 130836892
1-bromo-2-chloro-4-iodo-5-nitrobenzene
CID 50999507
3-bromo-5-iodo-2-nitrobenzenethiol
CID 171001603
(1R)-1-(4-bromo-3-nitrophenyl)-2-iodoethanol
CID 139986191
N-(2,5-dibromo-4-nitrophenyl)acetamide
CID 11325213
2-bromo-4-iodo-5-nitrobenzoic acid
CID 130624780
1-(4-bromo-3-nitrophenyl)ethanol
CID 25170823
2,7-dibromo-3,8-dinitrodibenzofuran
CID 121009366

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-iodo-4-nitrobenzenethiol?
The IUPAC name of 5-bromo-2-iodo-4-nitrobenzenethiol (CID 171001758) is 5-bromo-2-iodo-4-nitrobenzenethiol.
What is the SMILES notation for 5-bromo-2-iodo-4-nitrobenzenethiol?
The canonical SMILES for 5-bromo-2-iodo-4-nitrobenzenethiol is O=[N+]([O-])c1cc(I)c(S)cc1Br.
What is the InChIKey of 5-bromo-2-iodo-4-nitrobenzenethiol?
The InChIKey is YQVQWNBQEOGDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrINO2S/c7-3-1-6(12)4(8)2-5(3)9(10)11/h1-2,12H.
What are the key properties of 5-bromo-2-iodo-4-nitrobenzenethiol?
5-bromo-2-iodo-4-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 5-bromo-2-iodo-4-nitrobenzenethiol is sourced from PubChem (CID 171001758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).