2-methyl-6-[(thiolan-3-yl)amino]heptan-2-ol

• ChemBase ID: 706300
• Molecular Formular: C12H25NOS
• Molecular Mass: 231.398
• Monoisotopic Mass: 231.16568543
• SMILES: S1CCC(NC(CCCC(O)(C)C)C)C1
• Canonical SMILES: CC(NC1CSCC1)CCCC(O)(C)C
• InChI: InChI=1S/C12H25NOS/c1-10(5-4-7-12(2,3)14)13-11-6-8-15-9-11/h10-11,13-14H,4-9H2,1-3H3
• InChIKey: LTIBBVCSQLUSRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[(thiolan-3-yl)amino]heptan-2-ol
• IUPAC Traditional name: 2-methyl-6-(thiolan-3-ylamino)heptan-2-ol
• Synonyms: 2-methyl-6-(tetrahydro-3-thienylamino)-2-heptanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.53074
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3415473
• LogD (pH = 7.4): -0.8692179
• Log P: 1.8894304
• Molar Refractivity: 68.3142 cm^3
• Polarizability: 27.316025 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.41
• LOG S: -1.08
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6