4-[(1R,3S,4S,6S)-4,7,7-trimethyl-4-(methylsulfanyl)bicyclo[4.1.0]heptan-3-yl]morpholine

• ChemBase ID: 185510
• Molecular Formular: C15H27NOS
• Molecular Mass: 269.44598
• Monoisotopic Mass: 269.18133549
• SMILES: [C@H]12[C@H](C1(C)C)C[C@@H]([C@](C2)(SC)C)N1CCOCC1
• Canonical SMILES: CS[C@@]1(C)C[C@H]2[C@@H](C[C@@H]1N1CCOCC1)C2(C)C
• InChI: InChI=1S/C15H27NOS/c1-14(2)11-9-13(16-5-7-17-8-6-16)15(3,18-4)10-12(11)14/h11-13H,5-10H2,1-4H3/t11-,12+,13+,15+/m1/s1
• InChIKey: LZTQTTOSHLGSSO-OSFYFWSMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R,3S,4S,6S)-4,7,7-trimethyl-4-(methylsulfanyl)bicyclo[4.1.0]heptan-3-yl]morpholine
• IUPAC Traditional name: 4-[(1R,3S,4S,6S)-4,7,7-trimethyl-4-(methylsulfanyl)bicyclo[4.1.0]heptan-3-yl]morpholine

Database IDs

• PubChem SID: 164241420
• PubChem CID: 11873074

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.28918588
• LogD (pH = 7.4): 1.4433627
• Log P: 2.6602452
• Molar Refractivity: 78.5722 cm^3
• Polarizability: 31.456682 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds