3-(5-methylfuran-2-yl)thiomorpholine

• ChemBase ID: 284316
• Molecular Formular: C9H13NOS
• Molecular Mass: 183.27062
• Monoisotopic Mass: 183.07178504
• SMILES: c1(oc(cc1)C)C1NCCSC1
• Canonical SMILES: Cc1ccc(o1)C1CSCCN1
• InChI: InChI=1S/C9H13NOS/c1-7-2-3-9(11-7)8-6-12-5-4-10-8/h2-3,8,10H,4-6H2,1H3
• InChIKey: VGIHRALKSXBBGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylfuran-2-yl)thiomorpholine
• IUPAC Traditional name: 3-(5-methylfuran-2-yl)thiomorpholine
• Synonyms: 3-(5-methylfuran-2-yl)thiomorpholine

Database IDs

• MDL Number: MFCD20287203
• PubChem SID: 180669847
• PubChem CID: 54595947

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8398322
• LogD (pH = 7.4): 0.8140439
• Log P: 1.2123284
• Molar Refractivity: 51.8769 cm^3
• Polarizability: 20.177942 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.619

Product Information

• Purity: 95%