![3-[(1,1-Dimethylethyl)thio]propenoic acid methyl ester structure](/static/products/5083/50838-20-5.webp)
3-[(1,1-Dimethylethyl)thio]propenoic acid methyl ester
TL;DR: 3-[(1,1-Dimethylethyl)thio]propenoic acid methyl ester (CAS 50838-20-5) is a chemical compound with molecular formula C8H14O2S and molecular weight 174.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-tert-butylsulfanylprop-2-enoate
Also Known As: 3-[thio]propenoicacidmethylester, 3-[(1,1-Dimethylethyl)thio]propenoic acid methyl ester
| Molecular Formula | C8H14O2S |
|---|---|
| Molecular Weight | 174.07 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 51.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 174.07146 |
| Heavy Atoms | 11 |
| Complexity | 156.0 |
Chemical Identifiers
| CAS Number | 50838-20-5 |
|---|---|
| SMILES | CC(C)(C)SC=CC(=O)OC |
| InChIKey | ZXGWAWBFPNWHRV-UHFFFAOYSA-N |
Product Overview
3-[(1,1-Dimethylethyl)thio]propenoic acid methyl ester (CAS 50838-20-5), with molecular formula C8H14O2S and molecular weight 174.07 g/mol. IUPAC: methyl 3-tert-butylsulfanylprop-2-enoate.
Chemical Property Profile of 3-[(1,1-Dimethylethyl)thio]propenoic acid methyl ester
Property Insights of 3-[(1,1-Dimethylethyl)thio]propenoic acid methyl ester
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-[(1,1-Dimethylethyl)thio]propenoic acid methyl ester. With a topological polar surface area (TPSA) of 51.6 Ų, 3-[(1,1-Dimethylethyl)thio]propenoic acid methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-[(1,1-Dimethylethyl)thio]propenoic acid methyl ester 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 3-[(1,1-Dimethylethyl)thio]propenoic acid methyl ester?
The CAS number of 3-[(1,1-Dimethylethyl)thio]propenoic acid methyl ester is 50838-20-5.
What is the molecular formula of 3-[(1,1-Dimethylethyl)thio]propenoic acid methyl ester?
The molecular formula of 3-[(1,1-Dimethylethyl)thio]propenoic acid methyl ester is C8H14O2S.
What is the molecular weight of 3-[(1,1-Dimethylethyl)thio]propenoic acid methyl ester?
The molecular weight of 3-[(1,1-Dimethylethyl)thio]propenoic acid methyl ester is 174.07 g/mol.
Where can I buy 3-[(1,1-Dimethylethyl)thio]propenoic acid methyl ester?
You can request a quote for 3-[(1,1-Dimethylethyl)thio]propenoic acid methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-[(1,1-Dimethylethyl)thio]propenoic acid methyl ester?
Yes, KEHONG BIO provides custom synthesis services for 3-[(1,1-Dimethylethyl)thio]propenoic acid methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.