(4-aminothian-4-yl)methanol

• ChemBase ID: 812230
• Molecular Formular: C6H13NOS
• Molecular Mass: 147.23852
• Monoisotopic Mass: 147.07178504
• SMILES: C(O)C1(CCSCC1)N
• Canonical SMILES: OCC1(N)CCSCC1
• InChI: InChI=1S/C6H13NOS/c7-6(5-8)1-3-9-4-2-6/h8H,1-5,7H2
• InChIKey: HWKDOXLSRXDTGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-aminothian-4-yl)methanol
• IUPAC Traditional name: (4-aminothian-4-yl)methanol
• Synonyms: (4-AMINO-TETRAHYDRO-THIOPYRAN-4-YL)METHANOL

Database IDs

• CAS Number: 898796-23-1

CALCULATED PROPERTIES

• Acid pKa: 14.782085
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.560153
• LogD (pH = 7.4): -3.0618546
• Log P: -0.53913194
• Molar Refractivity: 40.5538 cm^3
• Polarizability: 16.259691 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%