2-[2,4,6-trioxo-3,5-bis({2-[(3-sulfanylpropanoyl)oxy]ethyl})-1,3,5-triazinan-1-yl]ethyl 3-sulfanylpropanoate

• ChemBase ID: 143569
• Molecular Formular: C18H27N3O9S3
• Molecular Mass: 525.61668
• Monoisotopic Mass: 525.09094246
• SMILES: C(CS)C(=O)OCCn1c(=O)n(c(=O)n(c1=O)CCOC(=O)CCS)CCOC(=O)CCS
• Canonical SMILES: SCCC(=O)OCCn1c(=O)n(CCOC(=O)CCS)c(=O)n(c1=O)CCOC(=O)CCS
• InChI: InChI=1S/C18H27N3O9S3/c22-13(1-10-31)28-7-4-19-16(25)20(5-8-29-14(23)2-11-32)18(27)21(17(19)26)6-9-30-15(24)3-12-33/h31-33H,1-12H2
• InChIKey: CFKONAWMNQERAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,4,6-trioxo-3,5-bis({2-[(3-sulfanylpropanoyl)oxy]ethyl})-1,3,5-triazinan-1-yl]ethyl 3-sulfanylpropanoate
• IUPAC Traditional name: 2-[2,4,6-trioxo-3,5-bis({2-[(3-sulfanylpropanoyl)oxy]ethyl})-1,3,5-triazinan-1-yl]ethyl 3-sulfanylpropanoate
• Synonyms: 3TI; Tris[2-(3-mercaptopropionyloxy)ethyl] isocyanurate; 三[2-（3-巯基丙氧基）乙基]异氰脲酸酯

Database IDs

• CAS Number: 36196-44-8
• EC Number: 252-907-8
• MDL Number: MFCD04038141
• PubChem SID: 162237787
• PubChem CID: 118925

CALCULATED PROPERTIES

• Acid pKa: 9.6347885
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.9026594
• LogD (pH = 7.4): 0.90034413
• Log P: 0.902689
• Molar Refractivity: 123.0399 cm^3
• Polarizability: 48.581448 Å^3
• Polar Surface Area: 139.83 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.333 g/mL at 25 °C
• Refractive Index: n20/D 1.538

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C18H27N3O9S3

DETAILS

Sigma Aldrich - 731250

Packaging
100 g in glass bottle