tris(sodiosulfanyl)-1,3,5-triazine hydrate

• ChemBase ID: 148001
• Molecular Formular: C3H2N3Na3OS3
• Molecular Mass: 261.23179
• Monoisotopic Mass: 260.90530754
• SMILES: c1(nc(nc(n1)S[Na])S[Na])S[Na].O
• Canonical SMILES: [Na]Sc1nc(S[Na])nc(n1)S[Na].O
• InChI: InChI=1S/C3H3N3S3.3Na.H2O/c7-1-4-2(8)6-3(9)5-1;;;;/h(H3,4,5,6,7,8,9);;;;1H2/q;3*+1;/p-3
• InChIKey: TZJODYRMPMPAMB-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(sodiosulfanyl)-1,3,5-triazine hydrate
• IUPAC Traditional name: tris(sodiosulfanyl)-1,3,5-triazine hydrate
• Synonyms: 1,3,5-Triazine-2,4,6-trithiol trisodium salt hydrate; Trithiocyanuric acid trisodium salt hydrate; 2,4,6-巯基-S-三嗪 三钠盐 水合物; 三聚硫氰酸 三钠盐 水合物

Database IDs

• CAS Number: 17766-26-6(anhydrous)
• EC Number: 241-749-5
• MDL Number: MFCD04220972
• PubChem SID: 162242181; 24863924
• PubChem CID: 16212440

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6395166
• LogD (pH = 7.4): -1.6395003
• Log P: -1.6395
• Molar Refractivity: 37.8759 cm^3
• Polarizability: 21.867378 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-84 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C3N3Na3S3 · xH2O

DETAILS

Sigma Aldrich - 382922

Packaging
25, 100 g in glass bottle