1,3,5-triazine-2,4,6-trithiol

• ChemBase ID: 75343
• Molecular Formular: C3H3N3S3
• Molecular Mass: 177.27102
• Monoisotopic Mass: 176.94891011
• SMILES: n1c(nc(nc1S)S)S
• Canonical SMILES: Sc1nc(S)nc(n1)S
• InChI: InChI=1S/C3H3N3S3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)
• InChIKey: WZRRRFSJFQTGGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-triazine-2,4,6-trithiol
• IUPAC Traditional name: trithiocyanuric acid
• Synonyms: 1,3,5-Triazine-2,4,6-trithiol; Trithiocyanuric acid; 2,4,6-Trimercapto-s-triazine; Trithiocyanuric acid; 三硫代氰尿酸; 2,4,6-巯基-S-三嗪; 三聚硫氰酸

Database IDs

• CAS Number: 638-16-4
• EC Number: 211-322-8
• MDL Number: MFCD00006052
• PubChem SID: 24900565; 162040261
• PubChem CID: 1268121

CALCULATED PROPERTIES

• Acid pKa: 7.967522
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.1702888
• LogD (pH = 7.4): 2.068555
• Log P: 2.1717117
• Molar Refractivity: 46.389 cm^3
• Polarizability: 16.916624 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); >300°C; >300°C

Safety Information

• Storage Warning: Irritant
• RTECS: XZ2830000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C3H3N3S3

DETAILS

MP Biomedicals - 05219669

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T88595

Packaging
5, 25 g in glass bottle