4-[3-(dimethylamino)propoxy]-2H-thiochromen-2-one

• ChemBase ID: 2198
• Molecular Formular: C14H17NO2S
• Molecular Mass: 263.35528
• Monoisotopic Mass: 263.09799979
• SMILES: O(c1cc(=O)sc2ccccc12)CCCN(C)C
• Canonical SMILES: CN(CCCOc1cc(=O)sc2c1cccc2)C
• InChI: InChI=1S/C14H17NO2S/c1-15(2)8-5-9-17-12-10-14(16)18-13-7-4-3-6-11(12)13/h3-4,6-7,10H,5,8-9H2,1-2H3
• InChIKey: DIOZFKOOIBATNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(dimethylamino)propoxy]-2H-thiochromen-2-one
• IUPAC Traditional name: @thiocoumarin
• Synonyms: Thiocoumarin

Database IDs

• PubChem SID: 46508183; 160965651
• PubChem CID: 657073

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4918147
• LogD (pH = 7.4): -0.16604301
• Log P: 1.8791323
• Molar Refractivity: 77.5199 cm^3
• Polarizability: 29.512186 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.71
• LOG S: -2.95
• Solubility (Water): 2.95e-01 g/l

DETAILS

DrugBank - DB02462

Drug information: experimental