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1025882-24-9 molecular structure
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4-[3-(methylsulfanyl)phenyl]-1-propyl-1,2,3,6-tetrahydropyridine

ChemBase ID: 174164
Molecular Formular: C15H21NS
Molecular Mass: 247.39894
Monoisotopic Mass: 247.13947068
SMILES and InChIs

SMILES:
c1ccc(cc1SC)C1=CCN(CC1)CCC
Canonical SMILES:
CCCN1CCC(=CC1)c1cccc(c1)SC
InChI:
InChI=1S/C15H21NS/c1-3-9-16-10-7-13(8-11-16)14-5-4-6-15(12-14)17-2/h4-7,12H,3,8-11H2,1-2H3
InChIKey:
AUEVPUKHNGEVFZ-UHFFFAOYSA-N

Cite this record

CBID:174164 http://www.chembase.cn/molecule-174164.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[3-(methylsulfanyl)phenyl]-1-propyl-1,2,3,6-tetrahydropyridine
IUPAC Traditional name
4-[3-(methylsulfanyl)phenyl]-1-propyl-3,6-dihydro-2H-pyridine
Synonyms
1,2,3,6-Tetrahydro-4-[3-(methylthio)phenyl]-1-propylpyridine
4-[3-(Methylsulfanyl)phenyl]-1-propyl-1,2,3,6-tetrahydro-pyridine
CAS Number
1025882-24-9
PubChem SID
164230074
PubChem CID
16655343

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M326175 external link Add to cart
PubChem 16655343 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 16655343 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6499344  LogD (pH = 7.4) 2.2366166 
Log P 3.8579674  Molar Refractivity 79.5012 cm3
Polarizability 30.645166 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Yellow Oil expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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