6-bromo-2-fluoro-3-nitrobenzenethiol

C6H3BrFNO2S — CID 130730617

IUPAC6-bromo-2-fluoro-3-nitrobenzenethiol
SMILESO=[N+]([O-])c1ccc(Br)c(S)c1F
InChIInChI=1S/C6H3BrFNO2S/c7-3-1-2-4(9(10)11)5(8)6(3)12/h1-2,12H
InChIKeyYNSWGCMAQKVBKB-UHFFFAOYSA-N
MW252.06 g/mol
LogP2.79
Rot. Bonds1

About 6-bromo-2-fluoro-3-nitrobenzenethiol

6-bromo-2-fluoro-3-nitrobenzenethiol (PubChem CID 130730617) has the molecular formula C6H3BrFNO2S and a molecular weight of 252.06 g/mol. Its IUPAC name is 6-bromo-2-fluoro-3-nitrobenzenethiol.

Molecular Properties

Compound Name6-bromo-2-fluoro-3-nitrobenzenethiol
PubChem CID130730617
Molecular FormulaC6H3BrFNO2S
Molecular Weight252.06 g/mol
Exact Mass250.91
IUPAC Name6-bromo-2-fluoro-3-nitrobenzenethiol
SMILESO=[N+]([O-])c1ccc(Br)c(S)c1F
InChIInChI=1S/C6H3BrFNO2S/c7-3-1-2-4(9(10)11)5(8)6(3)12/h1-2,12H
InChIKeyYNSWGCMAQKVBKB-UHFFFAOYSA-N
XLogP2.79
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.06
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

2-fluoro-6-methyl-3-nitrobenzenethiol
CID 130982536
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CID 171012215
2-fluoro-3-nitrobenzenethiol
CID 150966196
3-bromo-1,2-difluoro-4-nitrobenzene
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1-bromo-3-(difluoromethoxy)-2-fluoro-4-nitrobenzene
CID 118813557
1-bromo-2-fluoro-4-nitro-3-(trifluoromethylsulfanyl)benzene
CID 118819105
6-fluoro-2-methyl-3-nitrobenzenethiol
CID 130849844
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
6-bromo-2-fluoro-3-nitropyridine
CID 119085951
(E)-3-(3-bromo-2-fluoro-6-nitrophenyl)prop-2-enoic acid
CID 131611062
3-fluoro-2-methyl-4-nitrobenzenesulfonamide
CID 135743403
4-bromo-7-fluoro-6-nitro-1-benzothiophene
CID 131215392

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-fluoro-3-nitrobenzenethiol?
The IUPAC name of 6-bromo-2-fluoro-3-nitrobenzenethiol (CID 130730617) is 6-bromo-2-fluoro-3-nitrobenzenethiol.
What is the SMILES notation for 6-bromo-2-fluoro-3-nitrobenzenethiol?
The canonical SMILES for 6-bromo-2-fluoro-3-nitrobenzenethiol is O=[N+]([O-])c1ccc(Br)c(S)c1F.
What is the InChIKey of 6-bromo-2-fluoro-3-nitrobenzenethiol?
The InChIKey is YNSWGCMAQKVBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrFNO2S/c7-3-1-2-4(9(10)11)5(8)6(3)12/h1-2,12H.
What are the key properties of 6-bromo-2-fluoro-3-nitrobenzenethiol?
6-bromo-2-fluoro-3-nitrobenzenethiol has a molecular weight of 252.06 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-fluoro-3-nitrobenzenethiol is sourced from PubChem (CID 130730617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).