3-Methyl-2-buten-1-yl 2-(phenylthio)acetate
TL;DR: 3-Methyl-2-buten-1-yl 2-(phenylthio)acetate (CAS 57749-87-8) is a chemical compound with molecular formula C13H16O2S and molecular weight 236.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methylbut-2-enyl 2-phenylsulfanylacetate
Also Known As: (Phenylthio)acetic acid prenyl ester, (Phenylthio)acetic acid, 3-methylbut-2-enyl ester, 3-Methyl-2-buten-1-yl 2-(phenylthio)acetate, 3-methylbut-2-enyl 2-phenylsulfanylacetate, J1.339.290K
| Molecular Formula | C13H16O2S |
|---|---|
| Molecular Weight | 236.09 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 51.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 236.0871 |
| Heavy Atoms | 16 |
| Complexity | 238.0 |
Chemical Identifiers
| CAS Number | 57749-87-8 |
|---|---|
| SMILES | CC(=CCOC(=O)CSC1=CC=CC=C1)C |
| InChIKey | OYZUVMGOIHHXCB-UHFFFAOYSA-N |
Product Overview
3-Methyl-2-buten-1-yl 2-(phenylthio)acetate (CAS 57749-87-8), with molecular formula C13H16O2S and molecular weight 236.09 g/mol. IUPAC: 3-methylbut-2-enyl 2-phenylsulfanylacetate.
Chemical Property Profile of 3-Methyl-2-buten-1-yl 2-(phenylthio)acetate
Property Insights of 3-Methyl-2-buten-1-yl 2-(phenylthio)acetate
The XLogP value of 3.9 indicates that 3-Methyl-2-buten-1-yl 2-(phenylthio)acetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 51.6 Ų, 3-Methyl-2-buten-1-yl 2-(phenylthio)acetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Methyl-2-buten-1-yl 2-(phenylthio)acetate 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-Methyl-2-buten-1-yl 2-(phenylthio)acetate?
The CAS number of 3-Methyl-2-buten-1-yl 2-(phenylthio)acetate is 57749-87-8.
What is the molecular formula of 3-Methyl-2-buten-1-yl 2-(phenylthio)acetate?
The molecular formula of 3-Methyl-2-buten-1-yl 2-(phenylthio)acetate is C13H16O2S.
What is the molecular weight of 3-Methyl-2-buten-1-yl 2-(phenylthio)acetate?
The molecular weight of 3-Methyl-2-buten-1-yl 2-(phenylthio)acetate is 236.09 g/mol.
Where can I buy 3-Methyl-2-buten-1-yl 2-(phenylthio)acetate?
You can request a quote for 3-Methyl-2-buten-1-yl 2-(phenylthio)acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methyl-2-buten-1-yl 2-(phenylthio)acetate?
Yes, KEHONG BIO provides custom synthesis services for 3-Methyl-2-buten-1-yl 2-(phenylthio)acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.