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1017798-34-3 molecular structure
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tert-butyl 3-sulfanylpiperidine-1-carboxylate

ChemBase ID: 63639
Molecular Formular: C10H19NO2S
Molecular Mass: 217.32836
Monoisotopic Mass: 217.11364985
SMILES and InChIs

SMILES:
C1N(CCCC1S)C(=O)OC(C)(C)C
Canonical SMILES:
SC1CCCN(C1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C10H19NO2S/c1-10(2,3)13-9(12)11-6-4-5-8(14)7-11/h8,14H,4-7H2,1-3H3
InChIKey:
NVDQWJTWJOLALV-UHFFFAOYSA-N

Cite this record

CBID:63639 http://www.chembase.cn/molecule-63639.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-sulfanylpiperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 3-sulfanylpiperidine-1-carboxylate
Synonyms
tert-Butyl 3-sulfanylpiperidine-1-carboxylate
CAS Number
1017798-34-3
MDL Number
MFCD10566038
PubChem SID
162029378
PubChem CID
49759132

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
068959 external link Add to cart Please log in.
Data Source Data ID
PubChem 49759132 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.9341345  H Acceptors
H Donor LogD (pH = 5.5) 1.9354 
LogD (pH = 7.4) 1.9342384  Log P 1.9354148 
Molar Refractivity 59.3468 cm3 Polarizability 23.386366 Å3
Polar Surface Area 29.54 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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