Sec-butyl 2-thiophenecarboxylate
TL;DR: Sec-butyl 2-thiophenecarboxylate (CAS 100556-52-3) is a chemical compound with molecular formula C9H12O2S and molecular weight 184.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butan-2-yl thiophene-2-carboxylate
Also Known As: Sec-butyl 2-thiophenecarboxylate, Sec-butyl 2-thiophenecarboxylate #, butan-2-yl thiophene-2-carboxylate, 2-Thiophenecarboxylic acid, 2-butyl ester, thiophene-2-carboxylic acid sec-butyl ester
| Molecular Formula | C9H12O2S |
|---|---|
| Molecular Weight | 184.06 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 54.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 184.0558 |
| Heavy Atoms | 12 |
| Complexity | 159.0 |
Chemical Identifiers
| CAS Number | 100556-52-3 |
|---|---|
| SMILES | CCC(C)OC(=O)C1=CC=CS1 |
| InChIKey | SPFKRVDHBZKQLH-UHFFFAOYSA-N |
Product Overview
Sec-butyl 2-thiophenecarboxylate (CAS 100556-52-3), with molecular formula C9H12O2S and molecular weight 184.06 g/mol. IUPAC: butan-2-yl thiophene-2-carboxylate.
Chemical Property Profile of Sec-butyl 2-thiophenecarboxylate
Property Insights of Sec-butyl 2-thiophenecarboxylate
The XLogP value of 3.3 indicates that Sec-butyl 2-thiophenecarboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 54.5 Ų, Sec-butyl 2-thiophenecarboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Sec-butyl 2-thiophenecarboxylate 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 Sec-butyl 2-thiophenecarboxylate?
The CAS number of Sec-butyl 2-thiophenecarboxylate is 100556-52-3.
What is the molecular formula of Sec-butyl 2-thiophenecarboxylate?
The molecular formula of Sec-butyl 2-thiophenecarboxylate is C9H12O2S.
What is the molecular weight of Sec-butyl 2-thiophenecarboxylate?
The molecular weight of Sec-butyl 2-thiophenecarboxylate is 184.06 g/mol.
Where can I buy Sec-butyl 2-thiophenecarboxylate?
You can request a quote for Sec-butyl 2-thiophenecarboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Sec-butyl 2-thiophenecarboxylate?
Yes, KEHONG BIO provides custom synthesis services for Sec-butyl 2-thiophenecarboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.