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

• ChemBase ID: 122488
• Molecular Formular: C7H15NO3S
• Molecular Mass: 193.2639
• Monoisotopic Mass: 193.07726435
• SMILES: S1(=O)(=O)CC(CC1)NCCCO
• Canonical SMILES: OCCCNC1CCS(=O)(=O)C1
• InChI: InChI=1S/C7H15NO3S/c9-4-1-3-8-7-2-5-12(10,11)6-7/h7-9H,1-6H2
• InChIKey: NISKLSCSMCPVCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-hydroxypropyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[(3-hydroxypropyl)amino]-1λ^6-thiolane-1,1-dione
• Synonyms: 3-((3-hydroxypropyl)amino)tetrahydrothiophene 1,1-dioxide

Database IDs

• PubChem SID: 162216841
• PubChem CID: 16394962

CALCULATED PROPERTIES

• Acid pKa: 15.933824
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.8209686
• LogD (pH = 7.4): -3.1364639
• Log P: -2.042937
• Molar Refractivity: 46.4021 cm^3
• Polarizability: 19.272625 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true