2,2-diethoxyethanethioamide

• ChemBase ID: 74298
• Molecular Formular: C6H13NO2S
• Molecular Mass: 163.23792
• Monoisotopic Mass: 163.06669966
• SMILES: O(CC)C(C(=S)N)OCC
• Canonical SMILES: CCOC(C(=S)N)OCC
• InChI: InChI=1S/C6H13NO2S/c1-3-8-6(5(7)10)9-4-2/h6H,3-4H2,1-2H3,(H2,7,10)
• InChIKey: MQSDGAKLSVITHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diethoxyethanethioamide
• IUPAC Traditional name: 2,2-diethoxyethanethioamide
• Synonyms: 2,2-diethoxyethanethioamide; 2,2-Diethoxyethanethioamide; 2,2-Diethoxythioacetamide

Database IDs

• CAS Number: 73956-15-7
• MDL Number: MFCD06658986
• PubChem SID: 162039217
• PubChem CID: 2794734

CALCULATED PROPERTIES

• Acid pKa: 9.041179
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6695241
• LogD (pH = 7.4): 0.68176466
• Log P: 0.75346243
• Molar Refractivity: 44.357 cm^3
• Polarizability: 17.742931 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 94°C; 91-94°C
• Hydrophobicity(logP): -0.129

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%