(3R)-3-methyl-8-sulfonyl-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 4669
• Molecular Formular: C10H12NO2S
• Molecular Mass: 210.27278
• Monoisotopic Mass: 210.05887463
• SMILES: [S](=O)(=O)c1cccc2C[C@H](CNc12)C
• Canonical SMILES: C[C@H]1CNc2c(C1)cccc2[S](=O)=O
• InChI: InChI=1S/C10H13NO2S/c1-7-5-8-3-2-4-9(14(12)13)10(8)11-6-7/h2-4,7,11,14H,5-6H2,1H3/t7-/m1/s1
• InChIKey: VVVJJANGXMGMGC-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-methyl-8-sulfonyl-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: (3R)-3-methyl-8-sulfonyl-1,2,3,4-tetrahydroquinoline
• Synonyms: (3R)-8-(dioxidosulfanyl)-3-methyl-1,2,3,4-tetrahydroquinoline

Database IDs

• PubChem SID: 99443487; 160968101
• PubChem CID: 46937044; 52942975

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.829006
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4114729
• LogD (pH = 7.4): 0.75201416
• Log P: 1.5426
• Molar Refractivity: 57.4919 cm^3
• Polarizability: 22.172642 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.03
• LOG S: -2.62
• Solubility (Water): 5.06e-01 g/l

DETAILS

DrugBank - DB07016

Drug information: experimental