4-(methylamino)-1λ4-thian-1-one hydrochloride

• ChemBase ID: 279266
• Molecular Formular: C6H14ClNOS
• Molecular Mass: 183.69946
• Monoisotopic Mass: 183.04846275
• SMILES: S1(=O)CCC(CC1)NC.Cl
• Canonical SMILES: CNC1CCS(=O)CC1.Cl
• InChI: InChI=1S/C6H13NOS.ClH/c1-7-6-2-4-9(8)5-3-6;/h6-7H,2-5H2,1H3;1H
• InChIKey: IBTLJNDPFWQJII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylamino)-1λ^4-thian-1-one hydrochloride
• IUPAC Traditional name: 4-(methylamino)-1λ^4-thian-1-one hydrochloride
• Synonyms: 4-(methylamino)-1$l^{4}-thian-1-one hydrochloride

Database IDs

• MDL Number: MFCD20233639
• PubChem SID: 164335176
• PubChem CID: 54595219

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.6699533
• LogD (pH = 7.4): -3.8558228
• Log P: -1.4597291
• Molar Refractivity: 40.8262 cm^3
• Polarizability: 16.194601 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): -2.146

Product Information

• Purity: 95%