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884507-30-6 molecular structure
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2-(thiomorpholin-4-yl)pyridine-4-carbonitrile

ChemBase ID: 101323
Molecular Formular: C10H11N3S
Molecular Mass: 205.27944
Monoisotopic Mass: 205.06736837
SMILES and InChIs

SMILES:
c1(N2CCSCC2)nccc(C#N)c1
Canonical SMILES:
N#Cc1ccnc(c1)N1CCSCC1
InChI:
InChI=1S/C10H11N3S/c11-8-9-1-2-12-10(7-9)13-3-5-14-6-4-13/h1-2,7H,3-6H2
InChIKey:
MZIANIKUVGCEPB-UHFFFAOYSA-N

Cite this record

CBID:101323 http://www.chembase.cn/molecule-101323.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(thiomorpholin-4-yl)pyridine-4-carbonitrile
IUPAC Traditional name
2-(thiomorpholin-4-yl)pyridine-4-carbonitrile
Synonyms
2-thiomorpholinoisonicotinonitrile
CAS Number
884507-30-6
MDL Number
MFCD09025862
PubChem SID
162089148
PubChem CID
18525850

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 18525850 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6751434  LogD (pH = 7.4) 1.6753274 
Log P 1.6753297  Molar Refractivity 59.7249 cm3
Polarizability 22.098267 Å3 Polar Surface Area 39.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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