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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 102368-13-8
• MDL Number: MFCD00075238
• PubChem SID: 162242090; 24860980
• PubChem CID: 853162

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5975528
• LogD (pH = 7.4): 1.5975528
• Log P: 1.5975528
• Molar Refractivity: 67.4241 cm^3
• Polarizability: 24.430113 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-166 °C(lit.); 163-166°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C11H8N2O2S

DETAILS

Sigma Aldrich - 341673

Packaging
1, 5 g in glass bottle