N-(2-{[(sodiosulfanyl)methanethioyl]amino}ethyl)(sodiosulfanyl)carbothioamide

• ChemBase ID: 156754
• Molecular Formular: C4H6N2Na2S4
• Molecular Mass: 256.34338
• Monoisotopic Mass: 255.92092076
• SMILES: C(CNC(=S)S[Na])NC(=S)S[Na]
• Canonical SMILES: [Na]SC(=S)NCCNC(=S)S[Na]
• InChI: InChI=1S/C4H8N2S4.2Na/c7-3(8)5-1-2-6-4(9)10;;/h1-2H2,(H2,5,7,8)(H2,6,9,10);;/q;2*+1/p-2
• InChIKey: UQJQVUOTMVCFHX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[(sodiosulfanyl)methanethioyl]amino}ethyl)(sodiosulfanyl)carbothioamide
• IUPAC Traditional name: N-(2-{[(sodiosulfanyl)methanethioyl]amino}ethyl)sodiosulfanylcarbothioamide
• Synonyms: Disodium ethylenebis(dithiocarbamate); Nabam; 乙撑双(二硫代氨基甲酸)二钠; 代森钠

Database IDs

• CAS Number: 142-59-6
• EC Number: 205-547-0
• MDL Number: MFCD00069382
• PubChem SID: 162250891; 24869095; 24899169
• PubChem CID: 53393243

CALCULATED PROPERTIES

• Acid pKa: 8.54312
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): -1.1859648
• LogD (pH = 7.4): -1.2140248
• Log P: -1.1856
• Molar Refractivity: 57.4784 cm^3
• Polarizability: 26.680538 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: FA6825000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-37-43-50/53
• Safety Statements: 8-24/25-46-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H335-H410
• GHS Precautionary statements: P261-P273-P280-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Description: technical mixture
• Empirical Formula (Hill Notation): C4H6N2Na2S4

DETAILS

Sigma Aldrich - 45593

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH