5-(3,6-dihydro-2H-thiopyran-4-yl)-1H-indazole

• ChemBase ID: 813019
• Molecular Formular: C12H12N2S
• Molecular Mass: 216.30208
• Monoisotopic Mass: 216.07211939
• SMILES: c1n[nH]c2ccc(cc12)C1=CCSCC1
• Canonical SMILES: S1CCC(=CC1)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C12H12N2S/c1-2-12-11(8-13-14-12)7-10(1)9-3-5-15-6-4-9/h1-3,7-8H,4-6H2,(H,13,14)
• InChIKey: NAKAXAUMSDWBPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,6-dihydro-2H-thiopyran-4-yl)-1H-indazole
• IUPAC Traditional name: 5-(3,6-dihydro-2H-thiopyran-4-yl)-1H-indazole
• Synonyms: 5-(3,6-DIHYDRO-2H-THIOPYRAN-4-YL)-1H-INDAZOLE

Database IDs

• CAS Number: 885272-64-0

CALCULATED PROPERTIES

• Acid pKa: 12.16802
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4993145
• LogD (pH = 7.4): 2.4993284
• Log P: 2.499336
• Molar Refractivity: 66.4868 cm^3
• Polarizability: 26.069267 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%