5-(thian-4-yl)-1H-indazole

• ChemBase ID: 813016
• Molecular Formular: C12H14N2S
• Molecular Mass: 218.31796
• Monoisotopic Mass: 218.08776946
• SMILES: c1n[nH]c2ccc(cc12)C1CCSCC1
• Canonical SMILES: S1CCC(CC1)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C12H14N2S/c1-2-12-11(8-13-14-12)7-10(1)9-3-5-15-6-4-9/h1-2,7-9H,3-6H2,(H,13,14)
• InChIKey: CIASECHUXULVPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thian-4-yl)-1H-indazole
• IUPAC Traditional name: 5-(thian-4-yl)-1H-indazole
• Synonyms: 5-(TETRAHYDRO-THIOPYRAN-4-YL)-1H-INDAZOLE

Database IDs

• CAS Number: 885272-59-3

CALCULATED PROPERTIES

• Acid pKa: 12.411615
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6102474
• LogD (pH = 7.4): 2.6102703
• Log P: 2.6102746
• Molar Refractivity: 65.7908 cm^3
• Polarizability: 26.141758 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%