3-(Benzylthio)acrylic acid, methyl ester
TL;DR: 3-(Benzylthio)acrylic acid, methyl ester (CAS 77611-66-6) is a chemical compound with molecular formula C11H12O2S and molecular weight 208.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (Z)-3-benzylsulfanylprop-2-enoate
Also Known As: -3- acrylicacidmethylester, 3-(Benzylthio)acrylic acid, methyl ester, methyl (Z)-3-benzylsulfanylprop-2-enoate, (Z)-3-(Benzylthio)acrylic acid methyl ester, methyl (2Z)-3-(benzylsulfanyl)prop-2-enoate
| Molecular Formula | C11H12O2S |
|---|---|
| Molecular Weight | 208.06 g/mol |
| LogP | 2.6065 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 208.0558 |
| Heavy Atoms | 14 |
| Complexity | 306.3234 |
Chemical Identifiers
| CAS Number | 77611-66-6 |
|---|---|
| SMILES | COC(=O)/C=C\SCC1=CC=CC=C1 |
Product Overview
3-(Benzylthio)acrylic acid, methyl ester (CAS 77611-66-6), with molecular formula C11H12O2S and molecular weight 208.06 g/mol. IUPAC: methyl (Z)-3-benzylsulfanylprop-2-enoate.
Chemical Property Profile of 3-(Benzylthio)acrylic acid, methyl ester
Property Insights of 3-(Benzylthio)acrylic acid, methyl ester
The XLogP value of 2.6065 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(Benzylthio)acrylic acid, methyl ester. With a topological polar surface area (TPSA) of 26.3 Ų, 3-(Benzylthio)acrylic acid, methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(Benzylthio)acrylic 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-(Benzylthio)acrylic acid, methyl ester?
The CAS number of 3-(Benzylthio)acrylic acid, methyl ester is 77611-66-6.
What is the molecular formula of 3-(Benzylthio)acrylic acid, methyl ester?
The molecular formula of 3-(Benzylthio)acrylic acid, methyl ester is C11H12O2S.
What is the molecular weight of 3-(Benzylthio)acrylic acid, methyl ester?
The molecular weight of 3-(Benzylthio)acrylic acid, methyl ester is 208.06 g/mol.
Where can I buy 3-(Benzylthio)acrylic acid, methyl ester?
You can request a quote for 3-(Benzylthio)acrylic 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-(Benzylthio)acrylic acid, methyl ester?
Yes, KEHONG BIO provides custom synthesis services for 3-(Benzylthio)acrylic acid, methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.