2-bromo-6-methoxy-3-nitrobenzenethiol

C7H6BrNO3S — CID 171008206

IUPAC2-bromo-6-methoxy-3-nitrobenzenethiol
SMILESCOc1ccc([N+](=O)[O-])c(Br)c1S
InChIInChI=1S/C7H6BrNO3S/c1-12-5-3-2-4(9(10)11)6(8)7(5)13/h2-3,13H,1H3
InChIKeyOHAMYTBQEYUFIE-UHFFFAOYSA-N
MW264.10 g/mol
LogP2.65
Rot. Bonds2

About 2-bromo-6-methoxy-3-nitrobenzenethiol

2-bromo-6-methoxy-3-nitrobenzenethiol (PubChem CID 171008206) has the molecular formula C7H6BrNO3S and a molecular weight of 264.10 g/mol. Its IUPAC name is 2-bromo-6-methoxy-3-nitrobenzenethiol.

Molecular Properties

Compound Name2-bromo-6-methoxy-3-nitrobenzenethiol
PubChem CID171008206
Molecular FormulaC7H6BrNO3S
Molecular Weight264.10 g/mol
Exact Mass262.93
IUPAC Name2-bromo-6-methoxy-3-nitrobenzenethiol
SMILESCOc1ccc([N+](=O)[O-])c(Br)c1S
InChIInChI=1S/C7H6BrNO3S/c1-12-5-3-2-4(9(10)11)6(8)7(5)13/h2-3,13H,1H3
InChIKeyOHAMYTBQEYUFIE-UHFFFAOYSA-N
XLogP2.65
TPSA52.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.10
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-bromo-1-methoxy-2-methyl-4-nitrobenzene
CID 53416656
2-chloro-6-methoxy-3-nitrobenzenethiol
CID 170559954
3-methoxy-6-nitro-2-sulfanylbenzonitrile
CID 171028118
2-(2-bromo-3-methoxy-6-nitrophenyl)acetaldehyde
CID 172609405
1,5-dimethoxy-4,8-dinitroanthracene-9,10-dione
CID 21413446
6-methoxy-2-methyl-3-nitrophenol
CID 10058181
4-bromo-1,2-dimethoxybenzene;1-bromo-4,5-dimethoxy-2-nitrobenzene
CID 160559633
5-methoxy-2,4-dinitrobenzenethiol
CID 101493596
3-bromo-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-nitrobenzene
CID 166491033
4-isocyano-1-methoxy-2-nitrobenzene
CID 55275345
1-(2-bromo-3-methoxy-6-nitroanilino)-3-chloropropan-2-ol
CID 168640279
2-(3-bromo-2,4-dimethoxyphenyl)-6-chloro-3-nitropyridine
CID 103523989

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-methoxy-3-nitrobenzenethiol?
The IUPAC name of 2-bromo-6-methoxy-3-nitrobenzenethiol (CID 171008206) is 2-bromo-6-methoxy-3-nitrobenzenethiol.
What is the SMILES notation for 2-bromo-6-methoxy-3-nitrobenzenethiol?
The canonical SMILES for 2-bromo-6-methoxy-3-nitrobenzenethiol is COc1ccc([N+](=O)[O-])c(Br)c1S.
What is the InChIKey of 2-bromo-6-methoxy-3-nitrobenzenethiol?
The InChIKey is OHAMYTBQEYUFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO3S/c1-12-5-3-2-4(9(10)11)6(8)7(5)13/h2-3,13H,1H3.
What are the key properties of 2-bromo-6-methoxy-3-nitrobenzenethiol?
2-bromo-6-methoxy-3-nitrobenzenethiol has a molecular weight of 264.10 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-methoxy-3-nitrobenzenethiol is sourced from PubChem (CID 171008206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).