1,4-dithian-2-ylmethanamine

• ChemBase ID: 236160
• Molecular Formular: C5H11NS2
• Molecular Mass: 149.27754
• Monoisotopic Mass: 149.03329136
• SMILES: S1C(CSCC1)CN
• Canonical SMILES: NCC1CSCCS1
• InChI: InChI=1S/C5H11NS2/c6-3-5-4-7-1-2-8-5/h5H,1-4,6H2
• InChIKey: HZTQIHOZXLWKKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dithian-2-ylmethanamine
• IUPAC Traditional name: 1,4-dithian-2-ylmethanamine
• Synonyms: 1,4-dithian-2-ylmethanamine

Database IDs

• MDL Number: MFCD06213288
• PubChem SID: 164292070
• PubChem CID: 53905002

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.8193674
• LogD (pH = 7.4): -2.0790792
• Log P: 0.18797572
• Molar Refractivity: 42.3056 cm^3
• Polarizability: 16.863104 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.603

Product Information

• Purity: 95%