1,9-dithia-4,12-diazadispiro[4.2.4?.2?]tetradecane dihydrochloride

• ChemBase ID: 51343
• Molecular Formular: C10H20Cl2N2S2
• Molecular Mass: 303.3152
• Monoisotopic Mass: 302.04449601
• SMILES: C12(NCCS1)CCC1(NCCS1)CC2.Cl.Cl
• Canonical SMILES: C1CSC2(N1)CCC1(CC2)NCCS1.Cl.Cl
• InChI: InChI=1S/C10H18N2S2.2ClH/c1-2-10(12-6-8-14-10)4-3-9(1)11-5-7-13-9;;/h11-12H,1-8H2;2*1H
• InChIKey: XDDMPIDQIKBPJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,9-dithia-4,12-diazadispiro[4.2.4?.2?]tetradecane dihydrochloride; 1,9-dithia-4,12-diazadispiro[4.2.4^{8}.2^{5}]tetradecane dihydrochloride
• IUPAC Traditional name: 1,9-dithia-4,12-diazadispiro[4.2.4?.2?]tetradecane dihydrochloride; 1,9-dithia-4,12-diazadispiro[4.2.4^{8}.2^{5}]tetradecane dihydrochloride
• Synonyms: 1,9-dithia-4,12- diazadispiro[4.2.4^{8}.2^{5}]tetradecane dihydrochloride; 1,9-Dithia-4,12- diazadispiro[4.2.4^{8}.2^{5}]-tetradecane dihydrochloride

Database IDs

• MDL Number: MFCD16140347
• PubChem SID: 162056106
• PubChem CID: 50853245

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.8541594
• LogD (pH = 7.4): -1.968589
• Log P: 1.2504228
• Molar Refractivity: 65.2098 cm^3
• Polarizability: 26.154655 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 264 (dec) °C; 260-264°C(dec)

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%