N-methylthian-4-amine hydrochloride

• ChemBase ID: 55151
• Molecular Formular: C6H14ClNS
• Molecular Mass: 167.70006
• Monoisotopic Mass: 167.05354813
• SMILES: C1SCCC(C1)NC.Cl
• Canonical SMILES: CNC1CCSCC1.Cl
• InChI: InChI=1S/C6H13NS.ClH/c1-7-6-2-4-8-5-3-6;/h6-7H,2-5H2,1H3;1H
• InChIKey: JMIPDXMPOMPTJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methylthian-4-amine hydrochloride
• IUPAC Traditional name: N-methylthian-4-amine hydrochloride
• Synonyms: N-Methyltetrahydro-2H-thiopyran-4-amine hydrochloride

Database IDs

• CAS Number: 220640-14-2
• MDL Number: MFCD13857451
• PubChem SID: 162059914
• PubChem CID: 46785868

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.5727122
• LogD (pH = 7.4): -2.1413143
• Log P: 0.65978175
• Molar Refractivity: 39.1465 cm^3
• Polarizability: 15.6485195 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false