S-tert-butyl 2-methyl-3-(4-nitrophenyl)oxirane-2-carbothioate
TL;DR: S-tert-butyl 2-methyl-3-(4-nitrophenyl)oxirane-2-carbothioate (CAS 56403-10-2) is a chemical compound with molecular formula C14H17NO4S and molecular weight 295.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-tert-butyl 2-methyl-3-(4-nitrophenyl)oxirane-2-carbothioate
Also Known As: S-tert-butyl 2-methyl-3-(4-nitrophenyl)oxirane-2-carbothioate
| Molecular Formula | C14H17NO4S |
|---|---|
| Molecular Weight | 295.09 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 101.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 295.08783 |
| Heavy Atoms | 20 |
| Complexity | 406.0 |
Chemical Identifiers
| CAS Number | 56403-10-2 |
|---|---|
| SMILES | CC1(C(O1)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)SC(C)(C)C |
| InChIKey | GIGOHCOJLQPALA-UHFFFAOYSA-N |
Product Overview
S-tert-butyl 2-methyl-3-(4-nitrophenyl)oxirane-2-carbothioate (CAS 56403-10-2), with molecular formula C14H17NO4S and molecular weight 295.09 g/mol. IUPAC: S-tert-butyl 2-methyl-3-(4-nitrophenyl)oxirane-2-carbothioate.
Chemical Property Profile of S-tert-butyl 2-methyl-3-(4-nitrophenyl)oxirane-2-carbothioate
Property Insights of S-tert-butyl 2-methyl-3-(4-nitrophenyl)oxirane-2-carbothioate
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for S-tert-butyl 2-methyl-3-(4-nitrophenyl)oxirane-2-carbothioate. The TPSA of 101.0 Ų falls within the moderate polarity range, balancing permeability and solubility for S-tert-butyl 2-methyl-3-(4-nitrophenyl)oxirane-2-carbothioate. Following Lipinski's Rule of Five, S-tert-butyl 2-methyl-3-(4-nitrophenyl)oxirane-2-carbothioate has 0 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 S-tert-butyl 2-methyl-3-(4-nitrophenyl)oxirane-2-carbothioate?
The CAS number of S-tert-butyl 2-methyl-3-(4-nitrophenyl)oxirane-2-carbothioate is 56403-10-2.
What is the molecular formula of S-tert-butyl 2-methyl-3-(4-nitrophenyl)oxirane-2-carbothioate?
The molecular formula of S-tert-butyl 2-methyl-3-(4-nitrophenyl)oxirane-2-carbothioate is C14H17NO4S.
What is the molecular weight of S-tert-butyl 2-methyl-3-(4-nitrophenyl)oxirane-2-carbothioate?
The molecular weight of S-tert-butyl 2-methyl-3-(4-nitrophenyl)oxirane-2-carbothioate is 295.09 g/mol.
Where can I buy S-tert-butyl 2-methyl-3-(4-nitrophenyl)oxirane-2-carbothioate?
You can request a quote for S-tert-butyl 2-methyl-3-(4-nitrophenyl)oxirane-2-carbothioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for S-tert-butyl 2-methyl-3-(4-nitrophenyl)oxirane-2-carbothioate?
Yes, KEHONG BIO provides custom synthesis services for S-tert-butyl 2-methyl-3-(4-nitrophenyl)oxirane-2-carbothioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.