3-hydroxy-4-[(3-hydroxypropyl)amino]-1$l^{6}-thiolane-1,1-dione

• ChemBase ID: 30219
• Molecular Formular: C7H15NO4S
• Molecular Mass: 209.2633
• Monoisotopic Mass: 209.07217897
• SMILES: S1(=O)(=O)CC(C(C1)O)NCCCO
• Canonical SMILES: OCCCNC1CS(=O)(=O)CC1O
• InChI: InChI=1S/C7H15NO4S/c9-3-1-2-8-6-4-13(11,12)5-7(6)10/h6-10H,1-5H2
• InChIKey: UVQDNFWQAJOWAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-[(3-hydroxypropyl)amino]-1$l^{6}-thiolane-1,1-dione
• IUPAC Traditional name: 3-hydroxy-4-[(3-hydroxypropyl)amino]-1$l^{6}-thiolane-1,1-dione
• Synonyms: 4-(3-Hydroxy-propylamino)-1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-ol

Database IDs

• MDL Number: MFCD02360580
• PubChem SID: 160993526
• PubChem CID: 653668

CALCULATED PROPERTIES

• Acid pKa: 13.718078
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.109903
• LogD (pH = 7.4): -3.3812673
• Log P: -2.7332318
• Molar Refractivity: 47.0856 cm^3
• Polarizability: 19.950472 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false