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2127-09-5 molecular structure
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5-nitropyridine-2-thiol

ChemBase ID: 40796
Molecular Formular: C5H4N2O2S
Molecular Mass: 156.16246
Monoisotopic Mass: 155.99934838
SMILES and InChIs

SMILES:
c1(cnc(S)cc1)[N+](=O)[O-]
Canonical SMILES:
Sc1ccc(cn1)[N+](=O)[O-]
InChI:
InChI=1S/C5H4N2O2S/c8-7(9)4-1-2-5(10)6-3-4/h1-3H,(H,6,10)
InChIKey:
BHQUBONFIYNJDA-UHFFFAOYSA-N

Cite this record

CBID:40796 http://www.chembase.cn/molecule-40796.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-nitropyridine-2-thiol
IUPAC Traditional name
5-nitropyridine-2-thiol
Synonyms
2-Mercapto-5-nitropyridine
5-Nitropyridine-2-thiol
5-Nitro-2-pyridinethiol
CAS Number
2127-09-5
MDL Number
MFCD00030890
PubChem SID
162045559
PubChem CID
2763652

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.585888  H Acceptors
H Donor LogD (pH = 5.5) 1.3503056 
LogD (pH = 7.4) 0.60203695  Log P 1.3832223 
Molar Refractivity 39.5491 cm3 Polarizability 14.416456 Å3
Polar Surface Area 58.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
169 - 171°C expand Show data source
169 - 173 °C expand Show data source
169-173°C expand Show data source
Hydrophobicity(logP)
-0.389 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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