2-amino-2-(thian-4-yl)ethan-1-ol

• ChemBase ID: 812229
• Molecular Formular: C7H15NOS
• Molecular Mass: 161.2651
• Monoisotopic Mass: 161.08743511
• SMILES: C(C(C1CCSCC1)N)O
• Canonical SMILES: OCC(C1CCSCC1)N
• InChI: InChI=1S/C7H15NOS/c8-7(5-9)6-1-3-10-4-2-6/h6-7,9H,1-5,8H2
• InChIKey: OIHHYKIZFZQFAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(thian-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-amino-2-(thian-4-yl)ethanol
• Synonyms: 2-AMINO-2-(TETRAHYDRO-THIOPYRAN-4-YL)-ETHANOL

CALCULATED PROPERTIES

• Acid pKa: 15.1187935
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.9566324
• LogD (pH = 7.4): -2.3182034
• Log P: 0.057467178
• Molar Refractivity: 45.1524 cm^3
• Polarizability: 18.100292 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%