N,N-diethyl(methylsulfanyl)formamide

• ChemBase ID: 173554
• Molecular Formular: C6H13NOS
• Molecular Mass: 147.23852
• Monoisotopic Mass: 147.07178504
• SMILES: CCN(C(=O)SC)CC
• Canonical SMILES: CCN(C(=O)SC)CC
• InChI: InChI=1S/C6H13NOS/c1-4-7(5-2)6(8)9-3/h4-5H2,1-3H3
• InChIKey: AQTFQQHFHGBCPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl(methylsulfanyl)formamide
• IUPAC Traditional name: N,N-diethylmethylsulfanylformamide
• Synonyms: S-Methyl N,N-Diethylthiocarbamate; Diethyl-carbamothioic Acid S-Methyl Ester; Diethylthio-carbamic Acid S-Methyl Ester

Database IDs

• CAS Number: 37174-63-3
• PubChem SID: 164229464
• PubChem CID: 119467

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5046004
• LogD (pH = 7.4): 1.5046004
• Log P: 1.5046004
• Molar Refractivity: 41.6758 cm^3
• Polarizability: 16.095106 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Oil
• Boiling Point: 112°C/14 mm

Safety Information

• Storage Condition: Refrigerator