4-(1H-indol-6-yl)thian-4-ol

• ChemBase ID: 813038
• Molecular Formular: C13H15NOS
• Molecular Mass: 233.3293
• Monoisotopic Mass: 233.08743511
• SMILES: S1CCC(CC1)(O)c1ccc2cc[nH]c2c1
• Canonical SMILES: OC1(CCSCC1)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C13H15NOS/c15-13(4-7-16-8-5-13)11-2-1-10-3-6-14-12(10)9-11/h1-3,6,9,14-15H,4-5,7-8H2
• InChIKey: LANWSSGKMIOYLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indol-6-yl)thian-4-ol
• IUPAC Traditional name: 4-(1H-indol-6-yl)thian-4-ol
• Synonyms: 4-(1H-INDOL-6-YL)-TETRAHYDRO-2H-THIOPYRAN-4-OL

Database IDs

• CAS Number: 885273-18-7

CALCULATED PROPERTIES

• Acid pKa: 13.966549
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.0810869
• LogD (pH = 7.4): 2.0810869
• Log P: 2.0810869
• Molar Refractivity: 68.3031 cm^3
• Polarizability: 27.719976 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%