2H-1,3-benzodioxole-5-carbothioamide

• ChemBase ID: 80450
• Molecular Formular: C8H7NO2S
• Molecular Mass: 181.21168
• Monoisotopic Mass: 181.01974947
• SMILES: O1c2c(ccc(c2)C(=S)N)OC1
• Canonical SMILES: NC(=S)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C8H7NO2S/c9-8(12)5-1-2-6-7(3-5)11-4-10-6/h1-3H,4H2,(H2,9,12)
• InChIKey: YHXXBQMLJHUUJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-benzodioxole-5-carbothioamide
• IUPAC Traditional name: 2H-1,3-benzodioxole-5-carbothioamide
• Synonyms: 1,3-benzodioxole-5-carbothioamide; 2H-1,3-benzodioxole-5-carbothioamide; 1,3-Benzodioxole-5-thiocarboxamide; 3,4-(Methylenedioxy)thiobenzamide; 3,4-(亚甲基二氧基)硫代甲酰氨

Database IDs

• CAS Number: 15884-65-8
• MDL Number: MFCD02677739
• PubChem SID: 162067570
• PubChem CID: 2776126

CALCULATED PROPERTIES

• Acid pKa: 12.226457
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3369893
• LogD (pH = 7.4): 1.3369949
• Log P: 1.3369892
• Molar Refractivity: 48.8942 cm^3
• Polarizability: 18.99439 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 1.043

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%