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709635-68-7 molecular structure
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5-(pyridin-2-ylsulfanyl)furan-2-carbaldehyde

ChemBase ID: 30165
Molecular Formular: C10H7NO2S
Molecular Mass: 205.23308
Monoisotopic Mass: 205.01974947
SMILES and InChIs

SMILES:
c1(oc(cc1)C=O)Sc1ncccc1
Canonical SMILES:
O=Cc1ccc(o1)Sc1ccccn1
InChI:
InChI=1S/C10H7NO2S/c12-7-8-4-5-10(13-8)14-9-3-1-2-6-11-9/h1-7H
InChIKey:
NWJZBQDKKLHSBP-UHFFFAOYSA-N

Cite this record

CBID:30165 http://www.chembase.cn/molecule-30165.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(pyridin-2-ylsulfanyl)furan-2-carbaldehyde
IUPAC Traditional name
5-(pyridin-2-ylsulfanyl)furan-2-carbaldehyde
Synonyms
5-(Pyridin-2-ylsulfanyl)-furan-2-carbaldehyde
5-(2-pyridinylsulfanyl)-2-furaldehyde
CAS Number
709635-68-7
MDL Number
MFCD00462887
PubChem SID
160993472
PubChem CID
2794784

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2794784 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4005945  LogD (pH = 7.4) 2.4008176 
Log P 2.4008205  Molar Refractivity 55.1269 cm3
Polarizability 20.863323 Å3 Polar Surface Area 43.1 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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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