2-(dimethylamino)-2-(thianthren-1-yl)acetic acid

• ChemBase ID: 572270
• Molecular Formular: C16H15NO2S2
• Molecular Mass: 317.4258
• Monoisotopic Mass: 317.05442073
• SMILES: c12Sc3c(Sc2cccc1C(C(=O)O)N(C)C)cccc3
• Canonical SMILES: CN(C(c1cccc2c1Sc1ccccc1S2)C(=O)O)C
• InChI: InChI=1S/C16H15NO2S2/c1-17(2)14(16(18)19)10-6-5-9-13-15(10)21-12-8-4-3-7-11(12)20-13/h3-9,14H,1-2H3,(H,18,19)
• InChIKey: DTEOQYRVEJZXAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(thianthren-1-yl)acetic acid
• IUPAC Traditional name: (dimethylamino)(thianthren-1-yl)acetic acid
• Synonyms: (dimethylamino)(thianthren-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.931213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2798512
• LogD (pH = 7.4): 1.2589571
• Log P: 1.2800186
• Molar Refractivity: 89.7408 cm^3
• Polarizability: 34.668385 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.2
• LOG S: -5.46
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3