Home > Compound List > Compound details
162103962 molecular structure
click picture or here to close

5-(2,5-dibromothiophen-3-yl)-3-octyl-1,2,4-oxadiazole

ChemBase ID: 72055
Molecular Formular: C14H18Br2N2OS
Molecular Mass: 422.17852
Monoisotopic Mass: 419.95065821
SMILES and InChIs

SMILES:
c1(c2nc(no2)CCCCCCCC)c(sc(c1)Br)Br
Canonical SMILES:
CCCCCCCCc1noc(n1)c1cc(sc1Br)Br
InChI:
InChI=1S/C14H18Br2N2OS/c1-2-3-4-5-6-7-8-12-17-14(19-18-12)10-9-11(15)20-13(10)16/h9H,2-8H2,1H3
InChIKey:
QCPKSBRIUGCRLI-UHFFFAOYSA-N

Cite this record

CBID:72055 http://www.chembase.cn/molecule-72055.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2,5-dibromothiophen-3-yl)-3-octyl-1,2,4-oxadiazole
IUPAC Traditional name
5-(2,5-dibromothiophen-3-yl)-3-octyl-1,2,4-oxadiazole
Synonyms
5-(2,5-Dibromo-3-thienyl)-3-octyl-1,2,4-oxadiazole
PubChem SID
162103962
PubChem CID
56730411

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
077678 external link Add to cart Please log in.
Data Source Data ID
PubChem 56730411 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.8113337  LogD (pH = 7.4) 6.811334 
Log P 6.811334  Molar Refractivity 99.3042 cm3
Polarizability 34.882645 Å3 Polar Surface Area 38.92 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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