1,4,10,13-tetrathia-7,16-diazacyclooctadecane

• ChemBase ID: 302072
• Molecular Formular: C12H26N2S4
• Molecular Mass: 326.60824
• Monoisotopic Mass: 326.09788284
• SMILES: C1CSCCSCCNCCSCCSCCN1
• Canonical SMILES: C1NCCSCCSCCNCCSCCSC1
• InChI: InChI=1S/C12H26N2S4/c1-5-15-9-10-17-7-3-14-4-8-18-12-11-16-6-2-13-1/h13-14H,1-12H2
• InChIKey: HDQRZGDWLMSBSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,10,13-tetrathia-7,16-diazacyclooctadecane
• IUPAC Traditional name: 1,4,10,13-tetrathia-7,16-diazacyclooctadecane
• Synonyms: 7,16-Diaza-1,4,10,13-tetrathiacyclooctadecane; 1,4,10,13-Tetrathia-7,16-diazacyclooctadecane; 1,4,10,13-四噻-7,16-二氮环十八烷

Database IDs

• CAS Number: 20934-69-4
• MDL Number: MFCD00051807
• Beilstein Number: 514051

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.977585
• LogD (pH = 7.4): -2.99145
• Log P: 1.4019281
• Molar Refractivity: 94.7652 cm^3
• Polarizability: 37.410965 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-132°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%

REFERENCES

• Crown ether analogue; see Appendix 2.