2,3-dihydro-1,4-benzodioxine-6-carbothioamide

• ChemBase ID: 83124
• Molecular Formular: C9H9NO2S
• Molecular Mass: 195.23826
• Monoisotopic Mass: 195.03539953
• SMILES: S=C(c1ccc2c(c1)OCCO2)N
• Canonical SMILES: NC(=S)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C9H9NO2S/c10-9(13)6-1-2-7-8(5-6)12-4-3-11-7/h1-2,5H,3-4H2,(H2,10,13)
• InChIKey: IVHHEZXXQRXOCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxine-6-carbothioamide
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxine-6-carbothioamide
• Synonyms: 2,3-dihydro-1,4-benzodioxine-6-carbothioamide

Database IDs

• CAS Number: 337508-71-1
• MDL Number: MFCD02682020
• PubChem SID: 162070243
• PubChem CID: 2779645

CALCULATED PROPERTIES

• Acid pKa: 12.3096895
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2268883
• LogD (pH = 7.4): 1.226893
• Log P: 1.2268882
• Molar Refractivity: 54.0847 cm^3
• Polarizability: 20.836918 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 1.402

Product Information

• Purity: 95%; 97%