3-[(3-hydroxyphenyl)amino]-1λ6-thiolane-1,1-dione

• ChemBase ID: 113447
• Molecular Formular: C10H13NO3S
• Molecular Mass: 227.28012
• Monoisotopic Mass: 227.06161428
• SMILES: S1(=O)(=O)CC(Nc2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C10H13NO3S/c12-10-3-1-2-8(6-10)11-9-4-5-15(13,14)7-9/h1-3,6,9,11-12H,4-5,7H2
• InChIKey: JTSYXNVVWXAZHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-hydroxyphenyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[(3-hydroxyphenyl)amino]-1λ^6-thiolane-1,1-dione
• Synonyms: 3-[(1,1-Dioxidotetrahydro-3-thienyl)amino]phenol hydrochloride; 3-[(1,1-Dioxidotetrahydro-3-thienyl)amino]phenol

Database IDs

• MDL Number: MFCD01182630; MFCD09033838
• PubChem SID: 162097933
• PubChem CID: 2772255

CALCULATED PROPERTIES

• Acid pKa: 9.790735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.085729435
• LogD (pH = 7.4): -0.07931961
• Log P: -0.07745776
• Molar Refractivity: 58.7837 cm^3
• Polarizability: 22.918186 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.653; 1.747

Product Information

• Purity: 95+%
• Salt Data: HCl