N,N-diethyl(ethylsulfanyl)formamide

• ChemBase ID: 158197
• Molecular Formular: C7H15NOS
• Molecular Mass: 161.2651
• Monoisotopic Mass: 161.08743511
• SMILES: CCN(CC)C(=O)SCC
• Canonical SMILES: CCSC(=O)N(CC)CC
• InChI: InChI=1S/C7H15NOS/c1-4-8(5-2)7(9)10-6-3/h4-6H2,1-3H3
• InChIKey: WARIWGPBHKPYON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl(ethylsulfanyl)formamide
• IUPAC Traditional name: etiolate
• Synonyms: S-Ethyl N,N-diethylthiocarbamate; Ethiolat; S-乙基 N,N-二乙基硫代氨基甲酸酯; 硫敌草

Database IDs

• CAS Number: 2941-55-1
• MDL Number: MFCD00055308
• Beilstein Number: 1755151
• PubChem SID: 24868965; 162252333
• PubChem CID: 18055

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7576303
• LogD (pH = 7.4): 1.7576303
• Log P: 1.7576303
• Molar Refractivity: 46.4736 cm^3
• Polarizability: 17.93536 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.99 g/mL at 20 °C

Safety Information

• RTECS: EZ7290000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C7H15NOS

DETAILS

Sigma Aldrich - 45476

Legal Information
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