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508233-95-2 molecular structure
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4-{2-[(4-methylphenyl)sulfanyl]phenyl}piperidine

ChemBase ID: 129736
Molecular Formular: C18H21NS
Molecular Mass: 283.43104
Monoisotopic Mass: 283.13947068
SMILES and InChIs

SMILES:
Cc1ccc(cc1)Sc1c(C2CCNCC2)cccc1
Canonical SMILES:
Cc1ccc(cc1)Sc1ccccc1C1CCNCC1
InChI:
InChI=1S/C18H21NS/c1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15/h2-9,15,19H,10-13H2,1H3
InChIKey:
CVASBKDYSQKLSO-UHFFFAOYSA-N

Cite this record

CBID:129736 http://www.chembase.cn/molecule-129736.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{2-[(4-methylphenyl)sulfanyl]phenyl}piperidine
IUPAC Traditional name
tedatioxetine
Synonyms
Lu AA24530
Lu-AA-24530
Tedatioxetine
CAS Number
508233-95-2
PubChem SID
162224025
PubChem CID
9878913
Chemspider ID
8054590
KEGG ID
D10170
Wikipedia Title
Tedatioxetine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5603889  LogD (pH = 7.4) 2.246391 
Log P 4.780482  Molar Refractivity 89.2043 cm3
Polarizability 34.728683 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Legal Status
Investigational expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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