2-(5-bromo-2-nitrophenyl)sulfanylphenol

C12H8BrNO3S — CID 65343073

IUPAC2-(5-bromo-2-nitrophenyl)sulfanylphenol
SMILESO=[N+]([O-])c1ccc(Br)cc1Sc1ccccc1O
InChIInChI=1S/C12H8BrNO3S/c13-8-5-6-9(14(16)17)12(7-8)18-11-4-2-1-3-10(11)15/h1-7,15H
InChIKeyCELUXEKQIPOEBO-UHFFFAOYSA-N
MW326.17 g/mol
LogP4.21
Rot. Bonds3

About 2-(5-bromo-2-nitrophenyl)sulfanylphenol

2-(5-bromo-2-nitrophenyl)sulfanylphenol (PubChem CID 65343073) has the molecular formula C12H8BrNO3S and a molecular weight of 326.17 g/mol. Its IUPAC name is 2-(5-bromo-2-nitrophenyl)sulfanylphenol.

Molecular Properties

Compound Name2-(5-bromo-2-nitrophenyl)sulfanylphenol
PubChem CID65343073
Molecular FormulaC12H8BrNO3S
Molecular Weight326.17 g/mol
Exact Mass324.94
IUPAC Name2-(5-bromo-2-nitrophenyl)sulfanylphenol
SMILESO=[N+]([O-])c1ccc(Br)cc1Sc1ccccc1O
InChIInChI=1S/C12H8BrNO3S/c13-8-5-6-9(14(16)17)12(7-8)18-11-4-2-1-3-10(11)15/h1-7,15H
InChIKeyCELUXEKQIPOEBO-UHFFFAOYSA-N
XLogP4.21
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 54.21
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'}

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Related Compounds

3-(2-hydroxyphenyl)sulfanyl-4-nitrophenol
CID 10659193
2-(5-fluoro-2-nitrophenyl)sulfanylphenol
CID 62375935
2-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]phenol
CID 62026506
2-(4,5-dimethoxy-2-nitrophenyl)sulfanylphenol
CID 83004088
2-(4-methyl-2-nitrophenyl)sulfanylphenol
CID 62027442
2-(4-iodo-2-nitrophenyl)sulfanylphenol
CID 66082508
4-(2-hydroxyphenyl)sulfanyl-3-nitrobenzamide
CID 62026502
2-(4-methylsulfonyl-2-nitrophenyl)sulfanylphenol
CID 62028778
4-(5-bromo-2-nitrophenyl)sulfanylpyridine-2-carboxylic acid
CID 79554481
6-(2-hydroxyphenyl)sulfanyl-5-nitro-1,3-dihydroindol-2-one
CID 62026119
4-(2-nitrophenyl)sulfanylnaphthalen-1-ol
CID 23239241
1-[2-(4-bromo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 11014034

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-nitrophenyl)sulfanylphenol?
The IUPAC name of 2-(5-bromo-2-nitrophenyl)sulfanylphenol (CID 65343073) is 2-(5-bromo-2-nitrophenyl)sulfanylphenol.
What is the SMILES notation for 2-(5-bromo-2-nitrophenyl)sulfanylphenol?
The canonical SMILES for 2-(5-bromo-2-nitrophenyl)sulfanylphenol is O=[N+]([O-])c1ccc(Br)cc1Sc1ccccc1O.
What is the InChIKey of 2-(5-bromo-2-nitrophenyl)sulfanylphenol?
The InChIKey is CELUXEKQIPOEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO3S/c13-8-5-6-9(14(16)17)12(7-8)18-11-4-2-1-3-10(11)15/h1-7,15H.
What are the key properties of 2-(5-bromo-2-nitrophenyl)sulfanylphenol?
2-(5-bromo-2-nitrophenyl)sulfanylphenol has a molecular weight of 326.17 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-nitrophenyl)sulfanylphenol is sourced from PubChem (CID 65343073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).