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27885-58-1 molecular structure
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6-sulfanylpyridine-3-carbonitrile

ChemBase ID: 42790
Molecular Formular: C6H4N2S
Molecular Mass: 136.17436
Monoisotopic Mass: 136.00951914
SMILES and InChIs

SMILES:
c1(cnc(cc1)S)C#N
Canonical SMILES:
N#Cc1ccc(nc1)S
InChI:
InChI=1S/C6H4N2S/c7-3-5-1-2-6(9)8-4-5/h1-2,4H,(H,8,9)
InChIKey:
LZYRRRJMTSOOJU-UHFFFAOYSA-N

Cite this record

CBID:42790 http://www.chembase.cn/molecule-42790.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-sulfanylpyridine-3-carbonitrile
IUPAC Traditional name
6-sulfanylpyridine-3-carbonitrile
Synonyms
6-Sulfanylnicotinonitrile
6-mercaptonicotinonitrile
CAS Number
27885-58-1
MDL Number
MFCD09152765
PubChem SID
162047553
PubChem CID
16787282

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16787282 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.841938  H Acceptors
H Donor LogD (pH = 5.5) 1.2807473 
LogD (pH = 7.4) 0.690372  Log P 1.2993343 
Molar Refractivity 37.946 cm3 Polarizability 14.31631 Å3
Polar Surface Area 36.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
239 - 241°C expand Show data source
242 - 244 °C expand Show data source
242-244°C expand Show data source
Hydrophobicity(logP)
-0.699 expand Show data source
Storage Warning
IRRITANT 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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