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32533-11-2 molecular structure
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8-benzyl-1-thia-4,8-diazaspiro[4.5]decan-3-one

ChemBase ID: 51145
Molecular Formular: C14H18N2OS
Molecular Mass: 262.37052
Monoisotopic Mass: 262.11398421
SMILES and InChIs

SMILES:
C12(NC(=O)CS1)CCN(CC2)Cc1ccccc1
Canonical SMILES:
O=C1CSC2(N1)CCN(CC2)Cc1ccccc1
InChI:
InChI=1S/C14H18N2OS/c17-13-11-18-14(15-13)6-8-16(9-7-14)10-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,15,17)
InChIKey:
NSPQYHCLAIRMCN-UHFFFAOYSA-N

Cite this record

CBID:51145 http://www.chembase.cn/molecule-51145.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-benzyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
IUPAC Traditional name
8-benzyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
Synonyms
8-Benzyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
CAS Number
32533-11-2
MDL Number
MFCD16140266
PubChem SID
162055908
PubChem CID
50853159

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 50853159 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.770843  H Acceptors
H Donor LogD (pH = 5.5) -0.9226763 
LogD (pH = 7.4) 0.81828266  Log P 1.9964875 
Molar Refractivity 74.4329 cm3 Polarizability 29.407309 Å3
Polar Surface Area 32.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
168 - 170 °C expand Show data source
168-170°C 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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