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1272412-70-0 molecular structure
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tert-butyl 2-thia-6-azaspiro[3.3]heptane-6-carboxylate

ChemBase ID: 65340
Molecular Formular: C10H17NO2S
Molecular Mass: 215.31248
Monoisotopic Mass: 215.09799979
SMILES and InChIs

SMILES:
C1C2(CS1)CN(C2)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1CC2(C1)CSC2)OC(C)(C)C
InChI:
InChI=1S/C10H17NO2S/c1-9(2,3)13-8(12)11-4-10(5-11)6-14-7-10/h4-7H2,1-3H3
InChIKey:
LTBYDCPCBXIEFT-UHFFFAOYSA-N

Cite this record

CBID:65340 http://www.chembase.cn/molecule-65340.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 2-thia-6-azaspiro[3.3]heptane-6-carboxylate
IUPAC Traditional name
tert-butyl 2-thia-6-azaspiro[3.3]heptane-6-carboxylate
Synonyms
6-Thia-2-azaspiro[3.3]heptane-2-carboxylic acid tert-butyl ester
CAS Number
1272412-70-0
MDL Number
MFCD18782892
PubChem SID
162031079
PubChem CID
56962141

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
070676 external link Add to cart Please log in.
Data Source Data ID
PubChem 56962141 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4420599  LogD (pH = 7.4) 1.4420599 
Log P 1.4420599  Molar Refractivity 57.3611 cm3
Polarizability 22.669922 Å3 Polar Surface Area 29.54 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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