3-[(piperidin-4-yl)amino]-1λ6-thiolane-1,1-dione

• ChemBase ID: 278412
• Molecular Formular: C9H18N2O2S
• Molecular Mass: 218.31642
• Monoisotopic Mass: 218.10889883
• SMILES: S1(=O)(=O)CC(NC2CCNCC2)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)NC1CCNCC1
• InChI: InChI=1S/C9H18N2O2S/c12-14(13)6-3-9(7-14)11-8-1-4-10-5-2-8/h8-11H,1-7H2
• InChIKey: WITUPXDSKABGCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(piperidin-4-yl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(piperidin-4-ylamino)-1λ^6-thiolane-1,1-dione
• Synonyms: 3-(piperidin-4-ylamino)-1$l^{6}-thiolane-1,1-dione

Database IDs

• MDL Number: MFCD12187632
• PubChem SID: 164334322
• PubChem CID: 43511755

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.615544
• LogD (pH = 7.4): -4.5219746
• Log P: -1.7690367
• Molar Refractivity: 55.4008 cm^3
• Polarizability: 23.091864 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): -1.999

Product Information

• Purity: 95%