methyl(thian-4-ylmethyl)amine

• ChemBase ID: 77755
• Molecular Formular: C7H15NS
• Molecular Mass: 145.2657
• Monoisotopic Mass: 145.09252049
• SMILES: S1CCC(CC1)CNC
• Canonical SMILES: CNCC1CCSCC1
• InChI: InChI=1S/C7H15NS/c1-8-6-7-2-4-9-5-3-7/h7-8H,2-6H2,1H3
• InChIKey: FPKJBESBCAZWPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(thian-4-ylmethyl)amine
• IUPAC Traditional name: methyl(thian-4-ylmethyl)amine
• Synonyms: N-Methyl(tetrahydro-2H-thiopyran-4-yl)methylamine; 4-[(Methylamino)methyl]tetrahydro-2H-thiopyran 97%; N-methyl(tetrahydrothiopyran-4-yl)methylamine

Database IDs

• CAS Number: 950603-22-2
• MDL Number: MFCD09879924
• PubChem SID: 162042624
• PubChem CID: 24229643

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.1164868
• LogD (pH = 7.4): -1.832173
• Log P: 1.1203825
• Molar Refractivity: 43.9645 cm^3
• Polarizability: 17.494057 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%