tris(methylsulfanyl)-1,3,5-triazine

• ChemBase ID: 61665
• Molecular Formular: C6H9N3S3
• Molecular Mass: 219.35076
• Monoisotopic Mass: 218.9958603
• SMILES: n1c(nc(nc1SC)SC)SC
• Canonical SMILES: CSc1nc(SC)nc(n1)SC
• InChI: InChI=1S/C6H9N3S3/c1-10-4-7-5(11-2)9-6(8-4)12-3/h1-3H3
• InChIKey: KMWQATAKCGOGFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(methylsulfanyl)-1,3,5-triazine
• IUPAC Traditional name: tris(methylsulfanyl)-1,3,5-triazine
• Synonyms: 2,4,6-Tris(methylsulphanyl)-1,3,5-triazine; 2,4,6-Tris(methylthio)-1,3,5-triazine; 2,4,6-Tris(methylsulfanyl)-1,3,5-triazine

Database IDs

• CAS Number: 5759-58-0
• MDL Number: MFCD01678800
• PubChem SID: 162027406
• PubChem CID: 21982

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7767415
• LogD (pH = 7.4): 3.7767415
• Log P: 3.7767415
• Molar Refractivity: 60.6363 cm^3
• Polarizability: 22.42355 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190 °C; 188-190°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%