3-(prop-2-yn-1-yloxy)benzene-1-carbothioamide

• ChemBase ID: 281458
• Molecular Formular: C10H9NOS
• Molecular Mass: 191.24956
• Monoisotopic Mass: 191.04048491
• SMILES: C(=S)(c1cc(OCC#C)ccc1)N
• Canonical SMILES: C#CCOc1cccc(c1)C(=S)N
• InChI: InChI=1S/C10H9NOS/c1-2-6-12-9-5-3-4-8(7-9)10(11)13/h1,3-5,7H,6H2,(H2,11,13)
• InChIKey: AVJVUIQAJVJJLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-yn-1-yloxy)benzene-1-carbothioamide
• IUPAC Traditional name: 3-(prop-2-yn-1-yloxy)benzenecarbothioamide
• Synonyms: 3-(prop-2-ynyloxy)benzenecarbothioamide

Database IDs

• MDL Number: MFCD12913249
• PubChem SID: 180666989
• PubChem CID: 45792602

CALCULATED PROPERTIES

• Acid pKa: 12.219205
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7841675
• LogD (pH = 7.4): 1.7841734
• Log P: 1.7841675
• Molar Refractivity: 57.1707 cm^3
• Polarizability: 21.643332 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.221

Product Information

• Purity: 95%