(2R,4S)-2-(3-methylbut-2-en-1-yl)-4-[(methylsulfanyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 305294
• Molecular Formular: C17H22O2S
• Molecular Mass: 290.42038
• Monoisotopic Mass: 290.13405094
• SMILES: c1ccc2c(c1)[C@H](C[C@H](C2=O)CC=C(C)C)OCSC
• Canonical SMILES: CSCO[C@H]1C[C@@H](CC=C(C)C)C(=O)c2c1cccc2
• InChI: InChI=1S/C17H22O2S/c1-12(2)8-9-13-10-16(19-11-20-3)14-6-4-5-7-15(14)17(13)18/h4-8,13,16H,9-11H2,1-3H3/t13-,16+/m1/s1
• InChIKey: DSZNGOTWXBHXNT-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-2-(3-methylbut-2-en-1-yl)-4-[(methylsulfanyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: (2R,4S)-2-(3-methylbut-2-en-1-yl)-4-[(methylsulfanyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: Catalponol methylthiomethyl ether; NPD-N

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Acid pKa: 15.924579
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1489835
• LogD (pH = 7.4): 4.1489835
• Log P: 4.1489835
• Molar Refractivity: 86.4361 cm^3
• Polarizability: 33.430702 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil