3-(1,3-dioxolan-2-yl)benzene-1-carbothioamide

• ChemBase ID: 297855
• Molecular Formular: C10H11NO2S
• Molecular Mass: 209.26484
• Monoisotopic Mass: 209.0510496
• SMILES: c1cc(cc(c1)C(=S)N)C1OCCO1
• Canonical SMILES: NC(=S)c1cccc(c1)C1OCCO1
• InChI: InChI=1S/C10H11NO2S/c11-9(14)7-2-1-3-8(6-7)10-12-4-5-13-10/h1-3,6,10H,4-5H2,(H2,11,14)
• InChIKey: XRLKZMHVYXTELD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dioxolan-2-yl)benzene-1-carbothioamide
• IUPAC Traditional name: 3-(1,3-dioxolan-2-yl)benzenecarbothioamide
• Synonyms: 3-Thiocarbamoylbenzaldehyde ethylene glycol; 3-(1,3-Dioxolan-2-yl)thiobenzamide; 3-(1,3-二氧五环-2-基)硫代苯酰胺

Database IDs

• MDL Number: MFCD16251569
• PubChem SID: 180683386
• PubChem CID: 73995245

CALCULATED PROPERTIES

• Acid pKa: 12.389275
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6969101
• LogD (pH = 7.4): 1.6969141
• Log P: 1.69691
• Molar Refractivity: 58.5065 cm^3
• Polarizability: 22.699223 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 97%