3-(1,4-diazepan-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 264473
• Molecular Formular: C9H18N2O2S
• Molecular Mass: 218.31642
• Monoisotopic Mass: 218.10889883
• SMILES: S1(=O)(=O)CC(N2CCCNCC2)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)N1CCNCCC1
• InChI: InChI=1S/C9H18N2O2S/c12-14(13)7-2-9(8-14)11-5-1-3-10-4-6-11/h9-10H,1-8H2
• InChIKey: DFMYIAUKUVTSBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,4-diazepan-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(1,4-diazepan-1-yl)-1λ^6-thiolane-1,1-dione
• Synonyms: 3-(1,4-diazepan-1-yl)-1$l^{6}-thiolane-1,1-dione

Database IDs

• MDL Number: MFCD09863453
• PubChem SID: 164320383
• PubChem CID: 43184610

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.9487967
• LogD (pH = 7.4): -3.8548732
• Log P: -1.5057155
• Molar Refractivity: 56.1599 cm^3
• Polarizability: 23.091864 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.676

Product Information

• Purity: 95%