Home > Compound List > Compound details
1291487-34-7 molecular structure
click picture or here to close

8-oxa-3-azabicyclo[3.2.1]octane-2-thione

ChemBase ID: 65365
Molecular Formular: C6H9NOS
Molecular Mass: 143.20676
Monoisotopic Mass: 143.04048491
SMILES and InChIs

SMILES:
C1C2CNC(=S)C(C1)O2
Canonical SMILES:
S=C1NCC2OC1CC2
InChI:
InChI=1S/C6H9NOS/c9-6-5-2-1-4(8-5)3-7-6/h4-5H,1-3H2,(H,7,9)
InChIKey:
HEAWCPGCWNVSHU-UHFFFAOYSA-N

Cite this record

CBID:65365 http://www.chembase.cn/molecule-65365.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-oxa-3-azabicyclo[3.2.1]octane-2-thione
IUPAC Traditional name
8-oxa-3-azabicyclo[3.2.1]octane-2-thione
Synonyms
8-Oxa-3-azabicyclo[3.2.1]octane-4-thione
CAS Number
1291487-34-7
MDL Number
MFCD18839244
PubChem SID
162031104
PubChem CID
66521747

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
070703 external link Add to cart Please log in.
Data Source Data ID
PubChem 66521747 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.355395  H Acceptors
H Donor LogD (pH = 5.5) 0.3622024 
LogD (pH = 7.4) 0.3617887  Log P 0.41513166 
Molar Refractivity 38.7944 cm3 Polarizability 15.587392 Å3
Polar Surface Area 21.26 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle