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Acetic acid, 2-[(2,3-dihydroxypropyl)thio]-, isooctyl ester
TL;DR: Acetic acid, 2-[(2,3-dihydroxypropyl)thio]-, isooctyl ester (CAS 54575-17-6) is a chemical compound with molecular formula C13H26O4S and molecular weight 278.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-methylheptyl 2-(2,3-dihydroxypropylsulfanyl)acetate
Also Known As: isooctyl[ thio]acetate, Isooctyl 2,3-dihydroxypropylthioacetate, Isooctyl [(2,3-dihydroxypropyl)thio]acetate, Isooctyl ((2,3-dihydroxypropyl)thio)acetate, 6-methylheptyl[(2,3-dihydroxypropyl)sulfanyl]acetate
| Molecular Formula | C13H26O4S |
|---|---|
| Molecular Weight | 278.16 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 92.1 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 12 |
| Exact Mass | 278.15518 |
| Heavy Atoms | 18 |
| Complexity | 209.0 |
Chemical Identifiers
| CAS Number | 54575-17-6 |
|---|---|
| SMILES | CC(C)CCCCCOC(=O)CSCC(CO)O |
| InChIKey | SHQAGQOCMDSNQH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Acetic acid, 2-[(2,3-dihydroxypropyl)thio]-, isooctyl ester (CAS 54575-17-6), with molecular formula C13H26O4S and molecular weight 278.16 g/mol. IUPAC: 6-methylheptyl 2-(2,3-dihydroxypropylsulfanyl)acetate.
Chemical Property Profile of Acetic acid, 2-[(2,3-dihydroxypropyl)thio]-, isooctyl ester
Property Insights of Acetic acid, 2-[(2,3-dihydroxypropyl)thio]-, isooctyl ester
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Acetic acid, 2-[(2,3-dihydroxypropyl)thio]-, isooctyl ester. The TPSA of 92.1 Ų falls within the moderate polarity range, balancing permeability and solubility for Acetic acid, 2-[(2,3-dihydroxypropyl)thio]-, isooctyl ester. Following Lipinski's Rule of Five, Acetic acid, 2-[(2,3-dihydroxypropyl)thio]-, isooctyl ester has 2 hydrogen bond donor(s) and 5 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 Acetic acid, 2-[(2,3-dihydroxypropyl)thio]-, isooctyl ester?
The CAS number of Acetic acid, 2-[(2,3-dihydroxypropyl)thio]-, isooctyl ester is 54575-17-6.
What is the molecular formula of Acetic acid, 2-[(2,3-dihydroxypropyl)thio]-, isooctyl ester?
The molecular formula of Acetic acid, 2-[(2,3-dihydroxypropyl)thio]-, isooctyl ester is C13H26O4S.
What is the molecular weight of Acetic acid, 2-[(2,3-dihydroxypropyl)thio]-, isooctyl ester?
The molecular weight of Acetic acid, 2-[(2,3-dihydroxypropyl)thio]-, isooctyl ester is 278.16 g/mol.
Where can I buy Acetic acid, 2-[(2,3-dihydroxypropyl)thio]-, isooctyl ester?
You can request a quote for Acetic acid, 2-[(2,3-dihydroxypropyl)thio]-, isooctyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Acetic acid, 2-[(2,3-dihydroxypropyl)thio]-, isooctyl ester?
Yes, KEHONG BIO provides custom synthesis services for Acetic acid, 2-[(2,3-dihydroxypropyl)thio]-, isooctyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.