Benzo(b)thiophene, trimethyl-
TL;DR: Benzo(b)thiophene, trimethyl- (CAS 80421-98-3) is a chemical compound with molecular formula C11H12S and molecular weight 176.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,3,4-trimethyl-1-benzothiophene
Also Known As: Trimethylbenzo(b)thiophene, Benzo(b)thiophene, trimethyl-, trimethylbenzothiophene, 2,3,4-trimethyl-1-benzothiophene, Benzothiophene, 2,3,4-trimethyl
| Molecular Formula | C11H12S |
|---|---|
| Molecular Weight | 176.07 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 28.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 0 |
| Exact Mass | 176.06598 |
| Heavy Atoms | 12 |
| Complexity | 166.0 |
Chemical Identifiers
| CAS Number | 80421-98-3 |
|---|---|
| SMILES | CC1=C2C(=C(SC2=CC=C1)C)C |
| InChIKey | GTMJIBWPIOYZSG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzo(b)thiophene, trimethyl- (CAS 80421-98-3), with molecular formula C11H12S and molecular weight 176.07 g/mol. IUPAC: 2,3,4-trimethyl-1-benzothiophene.
Chemical Property Profile of Benzo(b)thiophene, trimethyl-
Property Insights of Benzo(b)thiophene, trimethyl-
The XLogP value of 4.1 indicates that Benzo(b)thiophene, trimethyl- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 28.2 Ų, Benzo(b)thiophene, trimethyl- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzo(b)thiophene, trimethyl- has 0 hydrogen bond donor(s) and 1 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 Benzo(b)thiophene, trimethyl-?
The CAS number of Benzo(b)thiophene, trimethyl- is 80421-98-3.
What is the molecular formula of Benzo(b)thiophene, trimethyl-?
The molecular formula of Benzo(b)thiophene, trimethyl- is C11H12S.
What is the molecular weight of Benzo(b)thiophene, trimethyl-?
The molecular weight of Benzo(b)thiophene, trimethyl- is 176.07 g/mol.
Where can I buy Benzo(b)thiophene, trimethyl-?
You can request a quote for Benzo(b)thiophene, trimethyl- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzo(b)thiophene, trimethyl-?
Yes, KEHONG BIO provides custom synthesis services for Benzo(b)thiophene, trimethyl- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.