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1223573-25-8 molecular structure
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tert-butyl 1,1-dioxo-1$l^{6}-thia-6-azaspiro[3.3]heptane-6-carboxylate

ChemBase ID: 65341
Molecular Formular: C10H17NO4S
Molecular Mass: 247.31128
Monoisotopic Mass: 247.08782903
SMILES and InChIs

SMILES:
C1C2(S(=O)(=O)C1)CN(C2)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1CC2(C1)CCS2(=O)=O)OC(C)(C)C
InChI:
InChI=1S/C10H17NO4S/c1-9(2,3)15-8(12)11-6-10(7-11)4-5-16(10,13)14/h4-7H2,1-3H3
InChIKey:
UPDSKGRMNPTITH-UHFFFAOYSA-N

Cite this record

CBID:65341 http://www.chembase.cn/molecule-65341.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 1,1-dioxo-1$l^{6}-thia-6-azaspiro[3.3]heptane-6-carboxylate
IUPAC Traditional name
tert-butyl 1,1-dioxo-1$l^{6}-thia-6-azaspiro[3.3]heptane-6-carboxylate
Synonyms
1,1-Dioxo-1-thia-6-azaspiro[3.3]heptane-6-carboxylic acid tert-butyl ester
CAS Number
1223573-25-8
MDL Number
MFCD18839238
PubChem SID
162031080
PubChem CID
56962147

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
070677 external link Add to cart Please log in.
Data Source Data ID
PubChem 56962147 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.07297959  LogD (pH = 7.4) -0.07297959 
Log P -0.07297959  Molar Refractivity 58.4077 cm3
Polarizability 23.876513 Å3 Polar Surface Area 63.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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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