2,3-dihydro-1-benzofuran-5-carbothioamide

• ChemBase ID: 74005
• Molecular Formular: C9H9NOS
• Molecular Mass: 179.23886
• Monoisotopic Mass: 179.04048491
• SMILES: O1CCc2c1ccc(c2)C(=S)N
• Canonical SMILES: NC(=S)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C9H9NOS/c10-9(12)7-1-2-8-6(5-7)3-4-11-8/h1-2,5H,3-4H2,(H2,10,12)
• InChIKey: SOAROQIQNPHLJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1-benzofuran-5-carbothioamide
• IUPAC Traditional name: 2,3-dihydro-1-benzofuran-5-carbothioamide
• Synonyms: 2,3-dihydro-1-benzofuran-5-carbothioamide; 2,3-Dihydrobenzo[b]furan-5-carbothioic acid amide; 2,3-Dihydro-1-benzofuran-5-thiocarboxamide; 2,3-Dihydrobenzo[b]furan-5-thiocarboxamide; 2,3-dihydrobenzo[b]furan-5-carbothioamide

Database IDs

• CAS Number: 306936-08-3
• MDL Number: MFCD00728868
• PubChem SID: 162038924
• PubChem CID: 2736118

CALCULATED PROPERTIES

• Acid pKa: 12.736581
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.595973
• LogD (pH = 7.4): 1.5959747
• Log P: 1.5959729
• Molar Refractivity: 52.9001 cm^3
• Polarizability: 20.08548 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C; 145-155°C
• Hydrophobicity(logP): 1.756

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%