oxane-4-carbothioamide

• ChemBase ID: 90371
• Molecular Formular: C6H11NOS
• Molecular Mass: 145.22264
• Monoisotopic Mass: 145.05613498
• SMILES: S=C(C1CCOCC1)N
• Canonical SMILES: NC(=S)C1CCOCC1
• InChI: InChI=1S/C6H11NOS/c7-6(9)5-1-3-8-4-2-5/h5H,1-4H2,(H2,7,9)
• InChIKey: ZUONFEFOQCUTDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxane-4-carbothioamide
• IUPAC Traditional name: oxane-4-carbothioamide
• Synonyms: tetrahydropyran-4-carbothioamide; Tetrahydro-2H-pyran-4-carbothioic acid amide; 4-(Carbamothioyl)tetrahydro-2H-pyran; Tetrahydro-2H-pyran-4-thiocarboxamide 90%

Database IDs

• CAS Number: 88571-77-1
• MDL Number: MFCD10700048
• PubChem SID: 162077185
• PubChem CID: 13197204

CALCULATED PROPERTIES

• Acid pKa: 12.617232
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.2801837
• LogD (pH = 7.4): 0.28018603
• Log P: 0.28058705
• Molar Refractivity: 41.2075 cm^3
• Polarizability: 16.311974 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 97%