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141575-52-2 molecular structure
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3-[4-(butylsulfanyl)-1,2,5-thiadiazol-3-yl]-1-azabicyclo[2.2.2]octane

ChemBase ID: 130131
Molecular Formular: C13H21N3S2
Molecular Mass: 283.45594
Monoisotopic Mass: 283.11768969
SMILES and InChIs

SMILES:
C1CC2CCN1CC2c1nsnc1SCCCC
Canonical SMILES:
CCCCSc1nsnc1C1CN2CCC1CC2
InChI:
InChI=1S/C13H21N3S2/c1-2-3-8-17-13-12(14-18-15-13)11-9-16-6-4-10(11)5-7-16/h10-11H,2-9H2,1H3
InChIKey:
WZZPXVURFDJHGI-UHFFFAOYSA-N

Cite this record

CBID:130131 http://www.chembase.cn/molecule-130131.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[4-(butylsulfanyl)-1,2,5-thiadiazol-3-yl]-1-azabicyclo[2.2.2]octane
IUPAC Traditional name
vedaclidine
Synonyms
Vedaclidine
CAS Number
141575-52-2
PubChem SID
162224415
PubChem CID
60868
Chemspider ID
54852
Unique Ingredient Identifier
98IW5HAV1N
Wikipedia Title
Vedaclidine

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7799664  LogD (pH = 7.4) 3.2093232 
Log P 3.3858829  Molar Refractivity 80.8102 cm3
Polarizability 30.57267 Å3 Polar Surface Area 29.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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