3-bromo-5-iodo-2-nitrobenzenethiol

C6H3BrINO2S — CID 171001603

IUPAC3-bromo-5-iodo-2-nitrobenzenethiol
SMILESO=[N+]([O-])c1c(S)cc(I)cc1Br
InChIInChI=1S/C6H3BrINO2S/c7-4-1-3(8)2-5(12)6(4)9(10)11/h1-2,12H
InChIKeyOQMARBROFPILKK-UHFFFAOYSA-N
MW359.97 g/mol
LogP3.25
Rot. Bonds1

About 3-bromo-5-iodo-2-nitrobenzenethiol

3-bromo-5-iodo-2-nitrobenzenethiol (PubChem CID 171001603) has the molecular formula C6H3BrINO2S and a molecular weight of 359.97 g/mol. Its IUPAC name is 3-bromo-5-iodo-2-nitrobenzenethiol.

Molecular Properties

Compound Name3-bromo-5-iodo-2-nitrobenzenethiol
PubChem CID171001603
Molecular FormulaC6H3BrINO2S
Molecular Weight359.97 g/mol
Exact Mass358.81
IUPAC Name3-bromo-5-iodo-2-nitrobenzenethiol
SMILESO=[N+]([O-])c1c(S)cc(I)cc1Br
InChIInChI=1S/C6H3BrINO2S/c7-4-1-3(8)2-5(12)6(4)9(10)11/h1-2,12H
InChIKeyOQMARBROFPILKK-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

4-bromo-5-iodo-2-nitrobenzenethiol
CID 171001731
5-bromo-2-iodo-4-nitrobenzenethiol
CID 171001758
5-iodo-1,3-dimethyl-2-nitrobenzene
CID 11311944
2-bromo-1,3,4,5-tetranitrobenzene
CID 13213783
1-chloro-5-iodo-3-methyl-2-nitrobenzene
CID 131166880
1-bromo-3-iodo-2-nitrobenzene
CID 66891034
2-iodo-1,3,4,5-tetranitrobenzene
CID 13333982
3-bromo-4-nitro-5-(trifluoromethyl)phenol
CID 131259234
1-bromo-4,5-diiodo-2-nitrobenzene
CID 11503393
3-bromo-2-nitro-5-(trifluoromethyl)aniline
CID 99770461
1-bromo-5-fluoro-4-iodo-2-methyl-3-nitrobenzene
CID 87222672
1-(3,6-dibromo-2-nitrophenyl)ethanone
CID 171005207

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-iodo-2-nitrobenzenethiol?
The IUPAC name of 3-bromo-5-iodo-2-nitrobenzenethiol (CID 171001603) is 3-bromo-5-iodo-2-nitrobenzenethiol.
What is the SMILES notation for 3-bromo-5-iodo-2-nitrobenzenethiol?
The canonical SMILES for 3-bromo-5-iodo-2-nitrobenzenethiol is O=[N+]([O-])c1c(S)cc(I)cc1Br.
What is the InChIKey of 3-bromo-5-iodo-2-nitrobenzenethiol?
The InChIKey is OQMARBROFPILKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrINO2S/c7-4-1-3(8)2-5(12)6(4)9(10)11/h1-2,12H.
What are the key properties of 3-bromo-5-iodo-2-nitrobenzenethiol?
3-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 3-bromo-5-iodo-2-nitrobenzenethiol is sourced from PubChem (CID 171001603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).