2-(tributylstannyl)-1,3-benzothiazole

• ChemBase ID: 13711
• Molecular Formular: C19H31NSSn
• Molecular Mass: 424.22214
• Monoisotopic Mass: 425.119915
• SMILES: s1c(nc2c1cccc2)[Sn](CCCC)(CCCC)CCCC
• Canonical SMILES: CCCC[Sn](c1nc2c(s1)cccc2)(CCCC)CCCC
• InChI: InChI=1S/C7H4NS.3C4H9.Sn/c1-2-4-7-6(3-1)8-5-9-7;3*1-3-4-2;/h1-4H;3*1,3-4H2,2H3
• InChIKey: BIXRSCVOWFUPML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tributylstannyl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(tributylstannyl)-1,3-benzothiazole
• Synonyms: 2-Tributylstannylbenzothiazole; (1,3-Benzothiazol-2-yl)tributylstannane; 2-(Tributylstannyl)-1,3-benzothiazole

Database IDs

• CAS Number: 105445-58-7
• MDL Number: MFCD01319094
• PubChem SID: 160977018
• PubChem CID: 3762392

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.8643556
• LogD (pH = 7.4): 5.8661766
• Log P: 5.8662
• Molar Refractivity: 94.434 cm^3
• Polarizability: 43.005913 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT, KEEP COLD; Toxic/Keep Cold
• TSCA Listed: false