oxolane-3-carbothioamide

• ChemBase ID: 239347
• Molecular Formular: C5H9NOS
• Molecular Mass: 131.19606
• Monoisotopic Mass: 131.04048491
• SMILES: C(=S)(C1COCC1)N
• Canonical SMILES: NC(=S)C1COCC1
• InChI: InChI=1S/C5H9NOS/c6-5(8)4-1-2-7-3-4/h4H,1-3H2,(H2,6,8)
• InChIKey: BHWWXQZKDBCYFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxolane-3-carbothioamide
• IUPAC Traditional name: oxolane-3-carbothioamide
• Synonyms: oxolane-3-carbothioamide

Database IDs

• MDL Number: MFCD05662454
• PubChem SID: 164295257
• PubChem CID: 16772329

CALCULATED PROPERTIES

• Acid pKa: 12.314438
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.00815
• LogD (pH = 7.4): -0.008145337
• Log P: -0.008074154
• Molar Refractivity: 36.4525 cm^3
• Polarizability: 14.470012 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): -0.389

Product Information

• Purity: 95%