3-(aminomethyl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 113536
• Molecular Formular: C5H11NO2S
• Molecular Mass: 149.21134
• Monoisotopic Mass: 149.0510496
• SMILES: S1(=O)(=O)CC(CC1)CN
• Canonical SMILES: NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C5H11NO2S/c6-3-5-1-2-9(7,8)4-5/h5H,1-4,6H2
• InChIKey: YCTRDJGHVGMYAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(aminomethyl)-1λ^6-thiolane-1,1-dione
• Synonyms: 1-(1,1-dioxidotetrahydro-3-thienyl)methanamine; (1,1-dioxidotetrahydrothien-3-yl)methylamine; 3-(Aminomethyl)tetrahydrothiophene 1,1-dioxide; [(1,1-Dioxidotetrahydro-3-thienyl)methyl]amine; [(1,1-Dioxidotetrahydro-3-thienyl)methyl]amine hydrochloride

Database IDs

• CAS Number: 45697-13-0
• MDL Number: MFCD00195963; MFCD03038111
• PubChem SID: 162098836
• PubChem CID: 2772225

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.7034173
• LogD (pH = 7.4): -3.6768835
• Log P: -1.7278267
• Molar Refractivity: 35.867 cm^3
• Polarizability: 14.948934 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.0050; -1.089
• Hydrophobicity(logP): -2.352

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl