Propanedioic acid, 1,3-dithiolan-2-ylidene-, ethyl 1-methylethyl ester
TL;DR: Propanedioic acid, 1,3-dithiolan-2-ylidene-, ethyl 1-methylethyl ester (CAS 50780-76-2) is a chemical compound with molecular formula C11H16O4S2 and molecular weight 276.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-O-ethyl 3-O-propan-2-yl 2-(1,3-dithiolan-2-ylidene)propanedioate
Also Known As: Diisobutyl malonate, Ethyl isopropyl 1,3-dithiolan-2-ylidenepropanedioate, J1.566.216F, Propanedioic acid, 1,3-dithiolan-2-ylidene-, ethyl 1-methylethyl ester, 1-O-ethyl 3-O-propan-2-yl 2-(1,3-dithiolan-2-ylidene)propanedioate
| Molecular Formula | C11H16O4S2 |
|---|---|
| Molecular Weight | 276.05 g/mol |
| LogP | 2.1927 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 276.049 |
| Heavy Atoms | 17 |
| Complexity | 328.36313 |
Chemical Identifiers
| CAS Number | 50780-76-2 |
|---|---|
| SMILES | CCOC(=O)C(=C1SCCS1)C(=O)OC(C)C |
Product Overview
Propanedioic acid, 1,3-dithiolan-2-ylidene-, ethyl 1-methylethyl ester (CAS 50780-76-2), with molecular formula C11H16O4S2 and molecular weight 276.05 g/mol. IUPAC: 1-O-ethyl 3-O-propan-2-yl 2-(1,3-dithiolan-2-ylidene)propanedioate.
Chemical Property Profile of Propanedioic acid, 1,3-dithiolan-2-ylidene-, ethyl 1-methylethyl ester
Property Insights of Propanedioic acid, 1,3-dithiolan-2-ylidene-, ethyl 1-methylethyl ester
The XLogP value of 2.1927 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Propanedioic acid, 1,3-dithiolan-2-ylidene-, ethyl 1-methylethyl ester. With a topological polar surface area (TPSA) of 52.6 Ų, Propanedioic acid, 1,3-dithiolan-2-ylidene-, ethyl 1-methylethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Propanedioic acid, 1,3-dithiolan-2-ylidene-, ethyl 1-methylethyl ester has 0 hydrogen bond donor(s) and 6 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 Propanedioic acid, 1,3-dithiolan-2-ylidene-, ethyl 1-methylethyl ester?
The CAS number of Propanedioic acid, 1,3-dithiolan-2-ylidene-, ethyl 1-methylethyl ester is 50780-76-2.
What is the molecular formula of Propanedioic acid, 1,3-dithiolan-2-ylidene-, ethyl 1-methylethyl ester?
The molecular formula of Propanedioic acid, 1,3-dithiolan-2-ylidene-, ethyl 1-methylethyl ester is C11H16O4S2.
What is the molecular weight of Propanedioic acid, 1,3-dithiolan-2-ylidene-, ethyl 1-methylethyl ester?
The molecular weight of Propanedioic acid, 1,3-dithiolan-2-ylidene-, ethyl 1-methylethyl ester is 276.05 g/mol.
Where can I buy Propanedioic acid, 1,3-dithiolan-2-ylidene-, ethyl 1-methylethyl ester?
You can request a quote for Propanedioic acid, 1,3-dithiolan-2-ylidene-, ethyl 1-methylethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Propanedioic acid, 1,3-dithiolan-2-ylidene-, ethyl 1-methylethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Propanedioic acid, 1,3-dithiolan-2-ylidene-, ethyl 1-methylethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.