2,3-dihydro-1,4-benzodioxine-5-carbothioamide

• ChemBase ID: 101074
• Molecular Formular: C9H9NO2S
• Molecular Mass: 195.23826
• Monoisotopic Mass: 195.03539953
• SMILES: c1(c2c(OCCO2)ccc1)C(=S)N
• Canonical SMILES: NC(=S)c1cccc2c1OCCO2
• InChI: InChI=1S/C9H9NO2S/c10-9(13)6-2-1-3-7-8(6)12-5-4-11-7/h1-3H,4-5H2,(H2,10,13)
• InChIKey: AVMKLXGLAIAZCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxine-5-carbothioamide
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxine-5-carbothioamide
• Synonyms: 2,3-dihydro-1,4-benzodioxine-5-carbothioamide

Database IDs

• CAS Number: 690632-23-6
• MDL Number: MFCD05865104
• PubChem SID: 162088513
• PubChem CID: 2795045

CALCULATED PROPERTIES

• Acid pKa: 11.332984
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2268888
• LogD (pH = 7.4): 1.2269335
• Log P: 1.2268882
• Molar Refractivity: 54.0847 cm^3
• Polarizability: 20.840542 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%