N,N-diethyl-2-sulfanylacetamide

• ChemBase ID: 242595
• Molecular Formular: C6H13NOS
• Molecular Mass: 147.23852
• Monoisotopic Mass: 147.07178504
• SMILES: C(=O)(N(CC)CC)CS
• Canonical SMILES: CCN(C(=O)CS)CC
• InChI: InChI=1S/C6H13NOS/c1-3-7(4-2)6(8)5-9/h9H,3-5H2,1-2H3
• InChIKey: ITXZOMWPESGFSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-2-sulfanylacetamide
• IUPAC Traditional name: N,N-diethyl-2-sulfanylacetamide
• Synonyms: N,N-diethyl-2-sulfanylacetamide

Database IDs

• MDL Number: MFCD21273671
• PubChem SID: 164298505
• PubChem CID: 22457182

CALCULATED PROPERTIES

• Acid pKa: 9.448385
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.35719976
• LogD (pH = 7.4): 0.35365677
• Log P: 0.35724515
• Molar Refractivity: 41.5857 cm^3
• Polarizability: 16.050432 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.773

Product Information

• Purity: 95%