2,2,4,4-tetramethylthietan-3-amine hydrochloride

• ChemBase ID: 65331
• Molecular Formular: C7H16ClNS
• Molecular Mass: 181.72664
• Monoisotopic Mass: 181.0691982
• SMILES: S1C(C(C1(C)C)N)(C)C.Cl
• Canonical SMILES: NC1C(C)(C)SC1(C)C.Cl
• InChI: InChI=1S/C7H15NS.ClH/c1-6(2)5(8)7(3,4)9-6;/h5H,8H2,1-4H3;1H
• InChIKey: XASNLZPWRFCKRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4,4-tetramethylthietan-3-amine hydrochloride
• IUPAC Traditional name: 2,2,4,4-tetramethylthietan-3-amine hydrochloride
• Synonyms: 3-Amino-2,2,4,4-tetramethylthietane hydrochloride

Database IDs

• CAS Number: 80875-05-4
• MDL Number: MFCD18839236
• PubChem SID: 162031070
• PubChem CID: 71299024

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.9215122
• LogD (pH = 7.4): -1.1898738
• Log P: 1.0864735
• Molar Refractivity: 42.9519 cm^3
• Polarizability: 17.499228 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%