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MFCD08056602 molecular structure
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1-benzyl-2-(prop-2-en-1-ylsulfanyl)-1H-imidazole-5-carbaldehyde

ChemBase ID: 39762
Molecular Formular: C14H14N2OS
Molecular Mass: 258.33876
Monoisotopic Mass: 258.08268408
SMILES and InChIs

SMILES:
n1(c(ncc1C=O)SCC=C)Cc1ccccc1
Canonical SMILES:
C=CCSc1ncc(n1Cc1ccccc1)C=O
InChI:
InChI=1S/C14H14N2OS/c1-2-8-18-14-15-9-13(11-17)16(14)10-12-6-4-3-5-7-12/h2-7,9,11H,1,8,10H2
InChIKey:
FSSSXHKCIGOTNE-UHFFFAOYSA-N

Cite this record

CBID:39762 http://www.chembase.cn/molecule-39762.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-2-(prop-2-en-1-ylsulfanyl)-1H-imidazole-5-carbaldehyde
IUPAC Traditional name
3-benzyl-2-(prop-2-en-1-ylsulfanyl)imidazole-4-carbaldehyde
Synonyms
2-(Allylsulfanyl)-1-benzyl-1H-imidazole-5-carbaldehyde
MDL Number
MFCD08056602
PubChem SID
161003069
PubChem CID
18525952

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18525952 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.370387  LogD (pH = 7.4) 3.3753042 
Log P 3.3753674  Molar Refractivity 76.4277 cm3
Polarizability 28.750313 Å3 Polar Surface Area 34.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
Oil 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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