t-Butyl thiolacetate
TL;DR: t-Butyl thiolacetate (CAS 999-90-6) is a chemical compound with molecular formula CC(=O)SC(C)(C)C and molecular weight 132.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-tert-butyl ethanethioate
Also Known As: S-tert-Butyl thioacetate, t-Butyl thiolacetate, S-tert-butyl ethanethioate, s-t-butyl thioacetate, CH3C(O)SC(CH3)3
| Molecular Formula | CC(=O)SC(C)(C)C |
|---|---|
| Molecular Weight | 132.06 g/mol |
| LogP | 1.6 |
| Topological Polar Surface Area | 42.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 132.06088 |
| Heavy Atoms | 8 |
| Complexity | 91.0 |
Chemical Identifiers
| CAS Number | 999-90-6 |
|---|---|
| SMILES | CC(=O)SC(C)(C)C |
| InChIKey | PJFHXBBYLAVSLJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
t-Butyl thiolacetate (CAS 999-90-6), with molecular formula CC(=O)SC(C)(C)C and molecular weight 132.06 g/mol. IUPAC: S-tert-butyl ethanethioate.
Chemical Property Profile of t-Butyl thiolacetate
Property Insights of t-Butyl thiolacetate
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for t-Butyl thiolacetate. With a topological polar surface area (TPSA) of 42.4 Ų, t-Butyl thiolacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, t-Butyl thiolacetate has 0 hydrogen bond donor(s) and 2 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 t-Butyl thiolacetate?
The CAS number of t-Butyl thiolacetate is 999-90-6.
What is the molecular formula of t-Butyl thiolacetate?
The molecular formula of t-Butyl thiolacetate is CC(=O)SC(C)(C)C.
What is the molecular weight of t-Butyl thiolacetate?
The molecular weight of t-Butyl thiolacetate is 132.06 g/mol.
Where can I buy t-Butyl thiolacetate?
You can request a quote for t-Butyl thiolacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for t-Butyl thiolacetate?
Yes, KEHONG BIO provides custom synthesis services for t-Butyl thiolacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.