2-[(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)amino]propan-1-ol

• ChemBase ID: 855700
• Molecular Formular: C12H19NOS
• Molecular Mass: 225.35036
• Monoisotopic Mass: 225.11873523
• SMILES: c1(c2c(sc1)CCCC2)CNC(CO)C
• Canonical SMILES: OCC(NCc1csc2c1CCCC2)C
• InChI: InChI=1S/C12H19NOS/c1-9(7-14)13-6-10-8-15-12-5-3-2-4-11(10)12/h8-9,13-14H,2-7H2,1H3
• InChIKey: KYVQGPCPYKLICM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)amino]propan-1-ol
• IUPAC Traditional name: 2-[(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)amino]propan-1-ol
• Synonyms: 2-[(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)amino]propan-1-ol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.128813
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.46156946
• LogD (pH = 7.4): 0.92513627
• Log P: 2.6232033
• Molar Refractivity: 64.5432 cm^3
• Polarizability: 24.957375 Å^3
• Polar Surface Area: 32.26 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 2
• Log P: 2.44
• LOG S: -1.93
• Polar Surface Area: 32.26 Å^2