4-(1H-indazol-5-yl)thian-4-ol

• ChemBase ID: 813020
• Molecular Formular: C12H14N2OS
• Molecular Mass: 234.31736
• Monoisotopic Mass: 234.08268408
• SMILES: S1CCC(CC1)(O)c1ccc2[nH]ncc2c1
• Canonical SMILES: OC1(CCSCC1)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C12H14N2OS/c15-12(3-5-16-6-4-12)10-1-2-11-9(7-10)8-13-14-11/h1-2,7-8,15H,3-6H2,(H,13,14)
• InChIKey: HSFBKJOCQCSUHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indazol-5-yl)thian-4-ol
• IUPAC Traditional name: 4-(1H-indazol-5-yl)thian-4-ol
• Synonyms: 4-(1H-INDAZOL-5-YL)-TETRAHYDRO-THIOPYRAN-4-OL

Database IDs

• CAS Number: 885272-66-2

CALCULATED PROPERTIES

• Acid pKa: 12.093264
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3053671
• LogD (pH = 7.4): 1.3053781
• Log P: 1.3053869
• Molar Refractivity: 67.2317 cm^3
• Polarizability: 26.80112 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%