N-methyl-N-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}thian-4-amine

• ChemBase ID: 828849
• Molecular Formular: C15H23NOS2
• Molecular Mass: 297.47922
• Monoisotopic Mass: 297.12210636
• SMILES: s1c(ccc1CN(C1CCSCC1)C)C1OCCC1
• Canonical SMILES: CN(C1CCSCC1)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C15H23NOS2/c1-16(12-6-9-18-10-7-12)11-13-4-5-15(19-13)14-3-2-8-17-14/h4-5,12,14H,2-3,6-11H2,1H3
• InChIKey: STQCKRVYCAXNHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}thian-4-amine
• IUPAC Traditional name: N-methyl-N-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}thian-4-amine
• Synonyms: N-methyl-N-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}tetrahydro-2H-thiopyran-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.16148137
• LogD (pH = 7.4): 1.2850039
• Log P: 3.153965
• Molar Refractivity: 84.5061 cm^3
• Polarizability: 33.053406 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.71
• LOG S: -2.68
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4