diethyl[sulfanyl(carbonothioyl)]amine; diethylamine

• ChemBase ID: 147088
• Molecular Formular: C9H22N2S2
• Molecular Mass: 222.41438
• Monoisotopic Mass: 222.12244071
• SMILES: CCNCC.CCN(CC)C(=S)S
• Canonical SMILES: CCN(C(=S)S)CC.CCNCC
• InChI: InChI=1S/C5H11NS2.C4H11N/c1-3-6(4-2)5(7)8;1-3-5-4-2/h3-4H2,1-2H3,(H,7,8);5H,3-4H2,1-2H3
• InChIKey: NBGTWXBPCIHUQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl[sulfanyl(carbonothioyl)]amine; diethylamine
• IUPAC Traditional name: diethylamine diethyldithiocarbamate
• Synonyms: Diethylammonium diethyldithiocarbamate; Diethyldithiocarbamic acid diethylammonium salt; 二乙基二硫代氨基甲酸二乙铵; 二乙基二硫代氨基甲酸 二乙铵盐

Database IDs

• CAS Number: 1518-58-7
• EC Number: 216-175-3
• MDL Number: MFCD00013146
• PubChem SID: 162241279; 24859115
• PubChem CID: 15201

CALCULATED PROPERTIES

• Acid pKa: 2.001002
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 0.86625016
• LogD (pH = 7.4): 0.8645011
• Log P: 2.0074608
• Molar Refractivity: 45.0157 cm^3
• Polarizability: 17.614712 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-84 °C(lit.)

Safety Information

• RTECS: EZ5425000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (C2H5)2NCS2[H2N(C2H5)2]

DETAILS

Sigma Aldrich - 318116

Packaging
25 g in poly bottle
5 g in glass bottle