N,N-dimethylethanethioamide

• ChemBase ID: 112495
• Molecular Formular: C4H9NS
• Molecular Mass: 103.18596
• Monoisotopic Mass: 103.04557029
• SMILES: CN(C)C(=S)C
• Canonical SMILES: CC(=S)N(C)C
• InChI: InChI=1S/C4H9NS/c1-4(6)5(2)3/h1-3H3
• InChIKey: LKNQXZAHNDFIQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethylethanethioamide
• IUPAC Traditional name: ethanethioamide, N,N-dimethyl-
• Synonyms: N,N-DIMETHYL THIOACETAMIDE; N,N-Dimethylthioacetamide; N,N-二甲基硫代乙酰胺

Database IDs

• CAS Number: 631-67-4
• MDL Number: MFCD00022178
• PubChem SID: 162097530
• PubChem CID: 12434

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.30693337
• LogD (pH = 7.4): 0.30693337
• Log P: 0.30693337
• Molar Refractivity: 32.2502 cm^3
• Polarizability: 12.690079 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65°C; 72-75°C
• Boiling Point: 125-127°C/22mm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05224412

MP Biomedicals Rare Chemical collection