4,4-Dimethylthiochroman-6-yl methyl ketone 1,1-dioxide
TL;DR: 4,4-Dimethylthiochroman-6-yl methyl ketone 1,1-dioxide (CAS 986-45-8) is a chemical compound with molecular formula C13H16O3S and molecular weight 252.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)ethanone
Also Known As: 4,4-Dckd, 1-(4,4-dimethyl-1,1-dioxido-3,4-dihydro-2h-thiochromen-6-yl)ethanone, 4,4-Dimethylthiochroman-6-yl methyl ketone 1,1-dioxide, 4,4-dimethylthiochroman-6-ylmethylketone1,1-dioxide, 1-(4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)ethanone
| Molecular Formula | C13H16O3S |
|---|---|
| Molecular Weight | 252.08 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 59.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 252.08202 |
| Heavy Atoms | 17 |
| Complexity | 416.0 |
Chemical Identifiers
| CAS Number | 986-45-8 |
|---|---|
| SMILES | CC(=O)C1=CC2=C(C=C1)S(=O)(=O)CCC2(C)C |
| InChIKey | ICHLZFTYIRCGMT-UHFFFAOYSA-N |
Product Overview
4,4-Dimethylthiochroman-6-yl methyl ketone 1,1-dioxide (CAS 986-45-8), with molecular formula C13H16O3S and molecular weight 252.08 g/mol. IUPAC: 1-(4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)ethanone.
Chemical Property Profile of 4,4-Dimethylthiochroman-6-yl methyl ketone 1,1-dioxide
Property Insights of 4,4-Dimethylthiochroman-6-yl methyl ketone 1,1-dioxide
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4,4-Dimethylthiochroman-6-yl methyl ketone 1,1-dioxide. With a topological polar surface area (TPSA) of 59.6 Ų, 4,4-Dimethylthiochroman-6-yl methyl ketone 1,1-dioxide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4,4-Dimethylthiochroman-6-yl methyl ketone 1,1-dioxide has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4,4-Dimethylthiochroman-6-yl methyl ketone 1,1-dioxide?
The CAS number of 4,4-Dimethylthiochroman-6-yl methyl ketone 1,1-dioxide is 986-45-8.
What is the molecular formula of 4,4-Dimethylthiochroman-6-yl methyl ketone 1,1-dioxide?
The molecular formula of 4,4-Dimethylthiochroman-6-yl methyl ketone 1,1-dioxide is C13H16O3S.
What is the molecular weight of 4,4-Dimethylthiochroman-6-yl methyl ketone 1,1-dioxide?
The molecular weight of 4,4-Dimethylthiochroman-6-yl methyl ketone 1,1-dioxide is 252.08 g/mol.
Where can I buy 4,4-Dimethylthiochroman-6-yl methyl ketone 1,1-dioxide?
You can request a quote for 4,4-Dimethylthiochroman-6-yl methyl ketone 1,1-dioxide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4,4-Dimethylthiochroman-6-yl methyl ketone 1,1-dioxide?
Yes, KEHONG BIO provides custom synthesis services for 4,4-Dimethylthiochroman-6-yl methyl ketone 1,1-dioxide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.