ethanedithioamide

• ChemBase ID: 81979
• Molecular Formular: C2H4N2S2
• Molecular Mass: 120.19656
• Monoisotopic Mass: 119.98159014
• SMILES: S=C(C(=S)N)N
• Canonical SMILES: NC(=S)C(=S)N
• InChI: InChI=1S/C2H4N2S2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)
• InChIKey: OAEGRYMCJYIXQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethanedithioamide
• IUPAC Traditional name: rubeanic acid; dithiooxamide
• Synonyms: ethanedithioamide; DITHIOOXAMIDE; Dithiooxalic diamide; Rubeanic acid; Dithiooxamide; 二硫代草酰胺; 乙二硫二胺; 二硫代草酰胺; 二硫代乙二酰胺

Database IDs

• CAS Number: 79-40-3
• EC Number: 201-203-9
• MDL Number: MFCD00004941
• Beilstein Number: 605577
• PubChem SID: 24867415; 24863627; 162069098
• PubChem CID: 2777982
• Chemspider ID: 2058248
• Wikipedia Title: Dithiooxamide

CALCULATED PROPERTIES

• Molar Refractivity: 34.0648 cm^3
• Polarizability: 13.576226 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.438487
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): -0.09789718
• LogD (pH = 7.4): -0.097862154
• Log P: -0.09789763

PROPERTIES

Physical Property

• Melting Point: ≥300 °C(lit.); 245°C dec.

Safety Information

• RTECS: RP1575000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37; 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98.5%; ≥98.5% (N); 98%
• Suitability: suitable for determination of copper
• Ignition Residue: ≤0.1%
• Quality: for spectrophotometric det. of Cu, Os, Bi, Co, Cu, Fe, Ni, Os, Pt, Ru
• Linear Formula: NH2CSCSNH2

DETAILS

Sigma Aldrich - 379387

Packaging
5, 25 g in glass bottle