thian-4-amine hydrochloride

• ChemBase ID: 64900
• Molecular Formular: C5H12ClNS
• Molecular Mass: 153.67348
• Monoisotopic Mass: 153.03789807
• SMILES: C1SCCC(C1)N.Cl
• Canonical SMILES: NC1CCSCC1.Cl
• InChI: InChI=1S/C5H11NS.ClH/c6-5-1-3-7-4-2-5;/h5H,1-4,6H2;1H
• InChIKey: CAUGAHCEDPFMJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thian-4-amine hydrochloride
• IUPAC Traditional name: thian-4-amine hydrochloride
• Synonyms: Tetrahydro-2H-thiopyran-4-amine hydrochloride; thian-4-amine hydrochloride

Database IDs

• CAS Number: 233763-40-1
• MDL Number: MFCD09701226
• PubChem SID: 162030639
• PubChem CID: 18331311

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.8001432
• LogD (pH = 7.4): -2.4916692
• Log P: 0.22720137
• Molar Refractivity: 34.3719 cm^3
• Polarizability: 13.803318 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 270°C
• Hydrophobicity(logP): 0.018

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%