thian-4-ylmethanamine hydrochloride

• ChemBase ID: 77754
• Molecular Formular: C6H14ClNS
• Molecular Mass: 167.70006
• Monoisotopic Mass: 167.05354813
• SMILES: S1CCC(CC1)CN.Cl
• Canonical SMILES: NCC1CCSCC1.Cl
• InChI: InChI=1S/C6H13NS.ClH/c7-5-6-1-3-8-4-2-6;/h6H,1-5,7H2;1H
• InChIKey: DREBXEFIPXBLAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thian-4-ylmethanamine hydrochloride
• IUPAC Traditional name: thian-4-ylmethanamine hydrochloride
• Synonyms: (tetrahydrothiopyran-4-ylmethyl)amine hydrochloride; (Tetrahydro-2H-thiopyran-4-yl)methylamine hydrochloride; 4-(Aminomethyl)tetrahydro-2H-thiopyran hydrochloride 97%

Database IDs

• CAS Number: 950603-21-1
• MDL Number: MFCD09879925
• PubChem SID: 162042623
• PubChem CID: 24229644

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.3364518
• LogD (pH = 7.4): -1.9244832
• Log P: 0.68780214
• Molar Refractivity: 39.1899 cm^3
• Polarizability: 15.648488 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255-257°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant

Product Information

• Purity: 97%