oxane-3-carbothioamide

• ChemBase ID: 240530
• Molecular Formular: C6H11NOS
• Molecular Mass: 145.22264
• Monoisotopic Mass: 145.05613498
• SMILES: C(=S)(C1COCCC1)N
• Canonical SMILES: NC(=S)C1CCCOC1
• InChI: InChI=1S/C6H11NOS/c7-6(9)5-2-1-3-8-4-5/h5H,1-4H2,(H2,7,9)
• InChIKey: JBSKGZNFFRJFSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18877166
• PubChem SID: 164296440
• PubChem CID: 63738216

CALCULATED PROPERTIES

• Acid pKa: 12.344639
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.4364237
• LogD (pH = 7.4): 0.43642804
• Log P: 0.4364945
• Molar Refractivity: 41.0535 cm^3
• Polarizability: 16.312248 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.04

Product Information

• Purity: 95%