Home > Compound List > Compound details
102368-13-8 molecular structure
click picture or here to close

1-(2-oxo-1,2-dihydropyridine-1-carbothioyl)-1,2-dihydropyridin-2-one

ChemBase ID: 147909
Molecular Formular: C11H8N2O2S
Molecular Mass: 232.25842
Monoisotopic Mass: 232.03064851
SMILES and InChIs

SMILES:
c1ccn(c(=O)c1)C(=S)n1ccccc1=O
Canonical SMILES:
O=c1ccccn1C(=S)n1ccccc1=O
InChI:
InChI=1S/C11H8N2O2S/c14-9-5-1-3-7-12(9)11(16)13-8-4-2-6-10(13)15/h1-8H
InChIKey:
KXMMNJQMGILZDB-UHFFFAOYSA-N

Cite this record

CBID:147909 http://www.chembase.cn/molecule-147909.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-oxo-1,2-dihydropyridine-1-carbothioyl)-1,2-dihydropyridin-2-one
IUPAC Traditional name
1-(2-oxopyridine-1-carbothioyl)pyridin-2-one
Synonyms
1,1′-Thiocarbonyldi-2(1H)-pyridone
1,1'-Thiocarbonyldi-2(1H)-pyridone
1,1′-硫代羰基二-2(1H)-吡啶酮
1,1'-硫代羰基二-2(1H)-吡啶酮
CAS Number
102368-13-8
MDL Number
MFCD00075238
PubChem SID
162242090
24860980
PubChem CID
853162

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 853162 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5975528  LogD (pH = 7.4) 1.5975528 
Log P 1.5975528  Molar Refractivity 67.4241 cm3
Polarizability 24.430113 Å3 Polar Surface Area 40.62 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
163-166 °C(lit.) expand Show data source
163-166°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C11H8N2O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 341673 external link
Packaging
1, 5 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