oxolane-2-carbothioamide

• ChemBase ID: 276664
• Molecular Formular: C5H9NOS
• Molecular Mass: 131.19606
• Monoisotopic Mass: 131.04048491
• SMILES: C(=S)(C1OCCC1)N
• Canonical SMILES: NC(=S)C1CCCO1
• InChI: InChI=1S/C5H9NOS/c6-5(8)4-2-1-3-7-4/h4H,1-3H2,(H2,6,8)
• InChIKey: DSOJWOBEFDFZNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxolane-2-carbothioamide
• IUPAC Traditional name: oxolane-2-carbothioamide
• Synonyms: oxolane-2-carbothioamide

Database IDs

• MDL Number: MFCD05662455
• PubChem SID: 164332574
• PubChem CID: 50989604

CALCULATED PROPERTIES

• Acid pKa: 10.854155
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.3016915
• LogD (pH = 7.4): 0.30182695
• Log P: 0.30321348
• Molar Refractivity: 36.1965 cm^3
• Polarizability: 14.473463 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): -0.129

Product Information

• Purity: 95%