1,1,4-Trichloro-3,3-dimethyl-1-phenylsulfanylbutan-2-one
TL;DR: 1,1,4-Trichloro-3,3-dimethyl-1-phenylsulfanylbutan-2-one (CAS 146679-15-4) is a chemical compound with molecular formula C12H13Cl3OS and molecular weight 309.97528 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1,1,4-trichloro-3,3-dimethyl-1-phenylsulfanylbutan-2-one
Also Known As: 1,1,4-trichloro-1-(phenylthio)-3,3,-dimethyl-2-butanone, 3,3-Dimethyl-1-(phenylthio)-1,1,4-trichlorobutan-2-one, 1,1,4-trichloro-3,3-dimethyl-1-(phenylsulfanyl)butan-2-one, 1,1,4-trichloro-3,3-dimethyl-1-phenylsulfanyl-butan-2-one
Technical Specifications
| Molecular Formula | C12H13Cl3OS |
| Molecular Weight | 309.97528 g/mol |
| XLogP | 4.9 |
| Topological Polar Surface Area (TPSA) | 42.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 309.97528 Da |
| Heavy Atoms | 17 |
| Complexity | 273.0 |
| SMILES | CC(C)(CCl)C(=O)C(SC1=CC=CC=C1)(Cl)Cl |
| InChIKey | LIMGAKHGEWMYPV-UHFFFAOYSA-N |
Chemical Property Profile of 1,1,4-Trichloro-3,3-dimethyl-1-phenylsulfanylbutan-2-one
Property Insights of 1,1,4-Trichloro-3,3-dimethyl-1-phenylsulfanylbutan-2-one
The XLogP value of 4.9 indicates that 1,1,4-Trichloro-3,3-dimethyl-1-phenylsulfanylbutan-2-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 42.4 Ų, 1,1,4-Trichloro-3,3-dimethyl-1-phenylsulfanylbutan-2-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,1,4-Trichloro-3,3-dimethyl-1-phenylsulfanylbutan-2-one has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 1,1,4-Trichloro-3,3-dimethyl-1-phenylsulfanylbutan-2-one?
The CAS number of 1,1,4-Trichloro-3,3-dimethyl-1-phenylsulfanylbutan-2-one is 146679-15-4.
What is the molecular formula of 1,1,4-Trichloro-3,3-dimethyl-1-phenylsulfanylbutan-2-one?
The molecular formula of 1,1,4-Trichloro-3,3-dimethyl-1-phenylsulfanylbutan-2-one is C12H13Cl3OS.
What is the molecular weight of 1,1,4-Trichloro-3,3-dimethyl-1-phenylsulfanylbutan-2-one?
The molecular weight of 1,1,4-Trichloro-3,3-dimethyl-1-phenylsulfanylbutan-2-one is 309.97528 g/mol.
Where can I buy 1,1,4-Trichloro-3,3-dimethyl-1-phenylsulfanylbutan-2-one?
You can request a quote for 1,1,4-Trichloro-3,3-dimethyl-1-phenylsulfanylbutan-2-one directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1,1,4-Trichloro-3,3-dimethyl-1-phenylsulfanylbutan-2-one?
Yes, CoreyChem provides custom synthesis services for 1,1,4-Trichloro-3,3-dimethyl-1-phenylsulfanylbutan-2-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.