N-[2-(dimethylamino)pentyl]-1,4-dithiepan-6-amine

• ChemBase ID: 864159
• Molecular Formular: C12H26N2S2
• Molecular Mass: 262.47824
• Monoisotopic Mass: 262.15374084
• SMILES: N(CC(N(C)C)CCC)C1CSCCSC1
• Canonical SMILES: CCCC(N(C)C)CNC1CSCCSC1
• InChI: InChI=1S/C12H26N2S2/c1-4-5-12(14(2)3)8-13-11-9-15-6-7-16-10-11/h11-13H,4-10H2,1-3H3
• InChIKey: DBJOLTCVNPXLRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)pentyl]-1,4-dithiepan-6-amine
• IUPAC Traditional name: N-[2-(dimethylamino)pentyl]-1,4-dithiepan-6-amine
• Synonyms: N~1~-1,4-dithiepan-6-yl-N~2~,N~2~-dimethylpentane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4270668
• LogD (pH = 7.4): -0.1428101
• Log P: 2.1630416
• Molar Refractivity: 78.6157 cm^3
• Polarizability: 31.298592 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.95
• LOG S: -2.63
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 6