4-(aminomethyl)-1λ6-thiane-1,1-dione hydrochloride

• ChemBase ID: 243291
• Molecular Formular: C6H14ClNO2S
• Molecular Mass: 199.69886
• Monoisotopic Mass: 199.04337737
• SMILES: S1(=O)(=O)CCC(CC1)CN.Cl
• Canonical SMILES: NCC1CCS(=O)(=O)CC1.Cl
• InChI: InChI=1S/C6H13NO2S.ClH/c7-5-6-1-3-10(8,9)4-2-6;/h6H,1-5,7H2;1H
• InChIKey: LPYYRXBBHROSHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-1λ^6-thiane-1,1-dione hydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-1λ^6-thiane-1,1-dione hydrochloride
• Synonyms: 4-(aminomethyl)-1$l^{6}-thiane-1,1-dione hydrochloride

Database IDs

• MDL Number: MFCD13193865
• PubChem SID: 164299201
• PubChem CID: 47000751

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.3359656
• LogD (pH = 7.4): -3.6498923
• Log P: -1.3248148
• Molar Refractivity: 40.5668 cm^3
• Polarizability: 16.779062 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263 - 265°C
• Hydrophobicity(logP): -1.793

Product Information

• Purity: 95%