[4-(methylamino)thian-4-yl]methanol hydrochloride

• ChemBase ID: 273178
• Molecular Formular: C7H16ClNOS
• Molecular Mass: 197.72604
• Monoisotopic Mass: 197.06411282
• SMILES: C1(NC)(CCSCC1)CO.Cl
• Canonical SMILES: OCC1(NC)CCSCC1.Cl
• InChI: InChI=1S/C7H15NOS.ClH/c1-8-7(6-9)2-4-10-5-3-7;/h8-9H,2-6H2,1H3;1H
• InChIKey: VHQCPCYDDWYGBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(methylamino)thian-4-yl]methanol hydrochloride
• IUPAC Traditional name: [4-(methylamino)thian-4-yl]methanol hydrochloride
• Synonyms: [4-(methylamino)thian-4-yl]methanol hydrochloride

Database IDs

• MDL Number: MFCD18483280
• PubChem SID: 164329088
• PubChem CID: 54592770

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.5622168
• Log P: -0.106551535
• Molar Refractivity: 45.3284 cm^3
• Polarizability: 18.10033 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.775504
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3213973

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.319

Product Information

• Purity: 95%