S-Petasin

Base Information

• Chemical Name: S-Petasin
• CAS No.: 70238-51-6
• Molecular Formula: C₁₉H₂₆O₃S
• Molecular Weight: 334.48
• UNII: 129023415R
• Nikkaji Number: J40.394F
• Wikidata: Q27251392
• Mol file: 70238-51-6.mol

Synonyms:(1R,2R,7R,8aR)-7-Isopropenyl-1,8a-dimethyl-6-oxo-1,2,3,4,6,7,8,8a-octahydro-2-naphthalenyl (2Z)-2-methyl-2-butenoate;(1R,2R,7S,8aR)-7-Isopropenyl-1,8a-dimethyl-6-oxo-1,2,3,4,6,7,8,8a-octahydro-2-naphthalenyl (2Z)-3-(methylsulfanyl)acrylate;neopetasin;petasin;S-petasin

Chemical Property of S-Petasin

Chemical Property:

• Vapor Pressure: 1.47E-08mmHg at 25°C
• Boiling Point: 457.6°C at 760 mmHg
• Flash Point: 217.3°C
• PSA: 68.67000
• Density: 1.1g/cm³
• LogP: 4.30260
• Solubility.: DMSO: 24 mg/mL, soluble
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 334.16026586
• Heavy Atom Count: 23
• Complexity: 575

Purity/Quality:

99% ^*data from raw suppliers

S-Petasin - Petasites japonicus (sweet coltsfoot) ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(CCC2=CC(=O)C(CC12C)C(=C)C)OC(=O)C=CSC
• Isomeric SMILES: C[C@H]1[C@@H](CCC2=CC(=O)[C@@H](C[C@]12C)C(=C)C)OC(=O)/C=C\SC
• Uses: S-Petasin is a cancer cell proliferation inhibitor.