4-[5-(methylsulfanyl)-tetradecahydrocyclododeca[c]furan-4-yl]morpholine

• ChemBase ID: 186170
• Molecular Formular: C19H35NO2S
• Molecular Mass: 341.5517
• Monoisotopic Mass: 341.23885037
• SMILES: C1(C2C(COC2)CCCCCCCCC1SC)N1CCOCC1
• Canonical SMILES: CSC1CCCCCCCCC2C(C1N1CCOCC1)COC2
• InChI: InChI=1S/C19H35NO2S/c1-23-18-9-7-5-3-2-4-6-8-16-14-22-15-17(16)19(18)20-10-12-21-13-11-20/h16-19H,2-15H2,1H3
• InChIKey: BAGWWHWHYXXQCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(methylsulfanyl)-tetradecahydrocyclododeca[c]furan-4-yl]morpholine
• IUPAC Traditional name: 4-[5-(methylsulfanyl)-tetradecahydrocyclododeca[c]furan-4-yl]morpholine

Database IDs

• PubChem SID: 164242080
• PubChem CID: 3775477

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8859591
• LogD (pH = 7.4): 2.60367
• Log P: 3.8799436
• Molar Refractivity: 99.0418 cm^3
• Polarizability: 39.511497 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds