Home > Compound List > Compound details
3042-01-1 molecular structure
click picture or here to close

5-thia-2,7-diazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraen-3-one

ChemBase ID: 35231
Molecular Formular: C9H6N2OS
Molecular Mass: 190.22174
Monoisotopic Mass: 190.02008382
SMILES and InChIs

SMILES:
c12n(c3c(n1)cccc3)C(=O)CS2
Canonical SMILES:
O=C1CSc2n1c1ccccc1n2
InChI:
InChI=1S/C9H6N2OS/c12-8-5-13-9-10-6-3-1-2-4-7(6)11(8)9/h1-4H,5H2
InChIKey:
CFXICROPFOOZFI-UHFFFAOYSA-N

Cite this record

CBID:35231 http://www.chembase.cn/molecule-35231.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-thia-2,7-diazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraen-3-one
5-thia-2,7-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),6,8,10-tetraen-3-one
IUPAC Traditional name
5-thia-2,7-diazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraen-3-one
5-thia-2,7-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),6,8,10-tetraen-3-one
Synonyms
Benzo[4,5]imidazo[2,1-b]thiazol-3-one
Thiazolo[2,3-b]benzimidazole-3(2H)-one
[1,3]Thiazolo[3,2-a]benzimidazol-3(2H)-one
苯并[4,5]咪唑并[2,1-b]噻唑-3-酮
噻唑并[2,3-b]苯并咪唑-3(2H)-酮
CAS Number
3042-01-1
MDL Number
MFCD00179328
PubChem SID
24878028
160998538
PubChem CID
234934

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 234934 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.43993  H Acceptors
H Donor LogD (pH = 5.5) 1.2817702 
LogD (pH = 7.4) 1.2813799  Log P 1.2817754 
Molar Refractivity 50.0595 cm3 Polarizability 20.730482 Å3
Polar Surface Area 34.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
180-184 °C(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C9H6N2OS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 534242 external link
Packaging
25 g in glass bottle

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