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137180-65-5 molecular structure
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4-(2-amino-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one

ChemBase ID: 11306
Molecular Formular: C12H16N2O2S
Molecular Mass: 252.33264
Monoisotopic Mass: 252.09324876
SMILES and InChIs

SMILES:
C1CC2(CCC1)OC(=O)CC2c1csc(n1)N
Canonical SMILES:
O=C1CC(C2(O1)CCCCC2)c1csc(n1)N
InChI:
InChI=1S/C12H16N2O2S/c13-11-14-9(7-17-11)8-6-10(15)16-12(8)4-2-1-3-5-12/h7-8H,1-6H2,(H2,13,14)
InChIKey:
TYUHVGOUDDESRF-UHFFFAOYSA-N

Cite this record

CBID:11306 http://www.chembase.cn/molecule-11306.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-amino-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one
IUPAC Traditional name
4-(2-amino-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one
Synonyms
4-(2-Amino-thiazol-4-yl)-1-oxa-spiro[4.5]decan-2-one
CAS Number
137180-65-5
MDL Number
MFCD00440457
PubChem SID
160974613
PubChem CID
581119

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 581119 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.711035  H Acceptors
H Donor LogD (pH = 5.5) 2.0469978 
LogD (pH = 7.4) 2.092704  Log P 2.093321 
Molar Refractivity 64.6857 cm3 Polarizability 25.170326 Å3
Polar Surface Area 65.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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