4-{[(thiolan-3-yl)amino]methyl}hepta-1,6-dien-4-ol

• ChemBase ID: 409192
• Molecular Formular: C12H21NOS
• Molecular Mass: 227.36624
• Monoisotopic Mass: 227.1343853
• SMILES: S1CCC(NCC(O)(CC=C)CC=C)C1
• Canonical SMILES: C=CCC(CNC1CSCC1)(CC=C)O
• InChI: InChI=1S/C12H21NOS/c1-3-6-12(14,7-4-2)10-13-11-5-8-15-9-11/h3-4,11,13-14H,1-2,5-10H2
• InChIKey: GWSHKJROKNIDLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(thiolan-3-yl)amino]methyl}hepta-1,6-dien-4-ol
• IUPAC Traditional name: 4-[(thiolan-3-ylamino)methyl]hepta-1,6-dien-4-ol
• Synonyms: 4-[(tetrahydro-3-thienylamino)methyl]hepta-1,6-dien-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.28952
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4381791
• LogD (pH = 7.4): -0.68547475
• Log P: 1.7771704
• Molar Refractivity: 68.1226 cm^3
• Polarizability: 26.84055 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.64
• LOG S: -1.25
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 7