3-[(thian-4-yl)amino]-2-(thiophen-2-ylmethyl)propan-1-ol

• ChemBase ID: 711716
• Molecular Formular: C13H21NOS2
• Molecular Mass: 271.44194
• Monoisotopic Mass: 271.1064563
• SMILES: s1c(ccc1)CC(CNC1CCSCC1)CO
• Canonical SMILES: OCC(Cc1cccs1)CNC1CCSCC1
• InChI: InChI=1S/C13H21NOS2/c15-10-11(8-13-2-1-5-17-13)9-14-12-3-6-16-7-4-12/h1-2,5,11-12,14-15H,3-4,6-10H2
• InChIKey: UDKRUJCBXFKUQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(thian-4-yl)amino]-2-(thiophen-2-ylmethyl)propan-1-ol
• IUPAC Traditional name: 3-(thian-4-ylamino)-2-(thiophen-2-ylmethyl)propan-1-ol
• Synonyms: 3-(tetrahydro-2H-thiopyran-4-ylamino)-2-(2-thienylmethyl)propan-1-ol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 76.4605 cm^3
• Polarizability: 29.948057 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.419384
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2193596
• LogD (pH = 7.4): -0.525543
• Log P: 2.000217

供应商提供(Chembridge)

• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 2
• Log P: 1.46
• LOG S: -1.42