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21512-16-3 molecular structure
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5-formylthiophene-2-carbonitrile

ChemBase ID: 101662
Molecular Formular: C6H3NOS
Molecular Mass: 137.15912
Monoisotopic Mass: 136.99353472
SMILES and InChIs

SMILES:
s1c(C#N)ccc1C=O
Canonical SMILES:
O=Cc1ccc(s1)C#N
InChI:
InChI=1S/C6H3NOS/c7-3-5-1-2-6(4-8)9-5/h1-2,4H
InChIKey:
PZIFYWVUYHMYOA-UHFFFAOYSA-N

Cite this record

CBID:101662 http://www.chembase.cn/molecule-101662.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-formylthiophene-2-carbonitrile
IUPAC Traditional name
5-formylthiophene-2-carbonitrile
Synonyms
5-formylthiophene-2-carbonitrile
5-Cyano-2-thiophene carbaldehyde
CAS Number
21512-16-3
MDL Number
MFCD09037804
PubChem SID
162088859
PubChem CID
12280004

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5871651  LogD (pH = 7.4) 1.5871651 
Log P 1.5871651  Molar Refractivity 35.0376 cm3
Polarizability 12.786152 Å3 Polar Surface Area 40.86 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.95 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
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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