2(3H)-Thiophenone, 3-(1,1-dimethylethyl)-3-methyl-
TL;DR: 2(3H)-Thiophenone, 3-(1,1-dimethylethyl)-3-methyl- (CAS 57556-18-0) is a chemical compound with molecular formula C9H14OS and molecular weight 170.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-tert-butyl-3-methylthiophen-2-one
Also Known As: 2 -thiophenone,3-3-methyl-, 2 -Thiophenone,3- -3-methyl-, 3-tert-butyl-3-methylthiophen-2-one, 2(3H)-Thiophenone, 3-(1,1-dimethylethyl)-3-methyl-, 3-tert-butyl-3-methyl-3H-thiophen-2-one
| Molecular Formula | C9H14OS |
|---|---|
| Molecular Weight | 170.08 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 42.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 170.07654 |
| Heavy Atoms | 11 |
| Complexity | 212.0 |
Chemical Identifiers
| CAS Number | 57556-18-0 |
|---|---|
| SMILES | CC1(C=CSC1=O)C(C)(C)C |
| InChIKey | QIHAUAVZSKDDQK-UHFFFAOYSA-N |
Product Overview
2(3H)-Thiophenone, 3-(1,1-dimethylethyl)-3-methyl- (CAS 57556-18-0), with molecular formula C9H14OS and molecular weight 170.08 g/mol. IUPAC: 3-tert-butyl-3-methylthiophen-2-one.
Chemical Property Profile of 2(3H)-Thiophenone, 3-(1,1-dimethylethyl)-3-methyl-
Property Insights of 2(3H)-Thiophenone, 3-(1,1-dimethylethyl)-3-methyl-
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2(3H)-Thiophenone, 3-(1,1-dimethylethyl)-3-methyl-. With a topological polar surface area (TPSA) of 42.4 Ų, 2(3H)-Thiophenone, 3-(1,1-dimethylethyl)-3-methyl- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2(3H)-Thiophenone, 3-(1,1-dimethylethyl)-3-methyl- 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
Frequently Asked Questions
What is the CAS number of 2(3H)-Thiophenone, 3-(1,1-dimethylethyl)-3-methyl-?
The CAS number of 2(3H)-Thiophenone, 3-(1,1-dimethylethyl)-3-methyl- is 57556-18-0.
What is the molecular formula of 2(3H)-Thiophenone, 3-(1,1-dimethylethyl)-3-methyl-?
The molecular formula of 2(3H)-Thiophenone, 3-(1,1-dimethylethyl)-3-methyl- is C9H14OS.
What is the molecular weight of 2(3H)-Thiophenone, 3-(1,1-dimethylethyl)-3-methyl-?
The molecular weight of 2(3H)-Thiophenone, 3-(1,1-dimethylethyl)-3-methyl- is 170.08 g/mol.
Where can I buy 2(3H)-Thiophenone, 3-(1,1-dimethylethyl)-3-methyl-?
You can request a quote for 2(3H)-Thiophenone, 3-(1,1-dimethylethyl)-3-methyl- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2(3H)-Thiophenone, 3-(1,1-dimethylethyl)-3-methyl-?
Yes, KEHONG BIO provides custom synthesis services for 2(3H)-Thiophenone, 3-(1,1-dimethylethyl)-3-methyl- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.