3-(morpholin-4-ylmethyl)-1,4-thiazepane

• ChemBase ID: 117178
• Molecular Formular: C10H20N2OS
• Molecular Mass: 216.3436
• Monoisotopic Mass: 216.12963427
• SMILES: N1(CC2NCCCSC2)CCOCC1
• Canonical SMILES: C1CCNC(CS1)CN1CCOCC1
• InChI: InChI=1S/C10H20N2OS/c1-2-11-10(9-14-7-1)8-12-3-5-13-6-4-12/h10-11H,1-9H2
• InChIKey: IWHBWTZKAYYYDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-ylmethyl)-1,4-thiazepane
• IUPAC Traditional name: 3-(morpholin-4-ylmethyl)-1,4-thiazepane
• Synonyms: 3-(morpholin-4-ylmethyl)-1,4-thiazepane

Database IDs

• PubChem SID: 162107125
• PubChem CID: 71300281

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0333376
• LogD (pH = 7.4): -2.002567
• Log P: 0.24405864
• Molar Refractivity: 61.5287 cm^3
• Polarizability: 24.497076 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.107

Product Information

• Purity: 95+%