2-(1,1-dioxo-1λ6-thiomorpholin-4-yl)-2-(thianthren-1-yl)acetic acid

• ChemBase ID: 556257
• Molecular Formular: C18H17NO4S3
• Molecular Mass: 407.52688
• Monoisotopic Mass: 407.03197103
• SMILES: S1(=O)(=O)CCN(C(c2c3Sc4c(Sc3ccc2)cccc4)C(=O)O)CC1
• Canonical SMILES: OC(=O)C(c1cccc2c1Sc1ccccc1S2)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H17NO4S3/c20-18(21)16(19-8-10-26(22,23)11-9-19)12-4-3-7-15-17(12)25-14-6-2-1-5-13(14)24-15/h1-7,16H,8-11H2,(H,20,21)
• InChIKey: LAKHCAHCDPURNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-1λ^6-thiomorpholin-4-yl)-2-(thianthren-1-yl)acetic acid
• IUPAC Traditional name: (1,1-dioxo-1λ^6-thiomorpholin-4-yl)(thianthren-1-yl)acetic acid
• Synonyms: (1,1-dioxidothiomorpholin-4-yl)(thianthren-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.304586
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.48395976
• LogD (pH = 7.4): -0.7574288
• Log P: 2.669192
• Molar Refractivity: 105.3426 cm^3
• Polarizability: 41.81894 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.75
• LOG S: -5.74
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3