5-Isocyanato-1-benzothiophene
TL;DR: 5-Isocyanato-1-benzothiophene (CAS 239097-78-0) is a chemical compound with molecular formula C9H5NOS and molecular weight 175.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-isocyanato-1-benzothiophene
Also Known As: 1-Benzothiophen-5-yl isocyanate, 5-isocyanato-1-benzothiophene, 1-Benzothiophen-5-yl-isocyanate, 1-Benzothiophen-5-ylisocyanate, 5-Isocyanato-benzo[b]thiophene
| Molecular Formula | C9H5NOS |
|---|---|
| Molecular Weight | 175.01 g/mol |
| LogP | 2.8686 |
| Topological Polar Surface Area | 29.43 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 175.00919 |
| Heavy Atoms | 12 |
| Complexity | 454.2514 |
Chemical Identifiers
| CAS Number | 239097-78-0 |
|---|---|
| SMILES | C1=CC2=C(C=CS2)C=C1N=C=O |
Product Overview
5-Isocyanato-1-benzothiophene (CAS 239097-78-0), with molecular formula C9H5NOS and molecular weight 175.01 g/mol. IUPAC: 5-isocyanato-1-benzothiophene.
Chemical Property Profile of 5-Isocyanato-1-benzothiophene
Property Insights of 5-Isocyanato-1-benzothiophene
The XLogP value of 2.8686 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-Isocyanato-1-benzothiophene. With a topological polar surface area (TPSA) of 29.43 Ų, 5-Isocyanato-1-benzothiophene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-Isocyanato-1-benzothiophene 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 5-Isocyanato-1-benzothiophene?
The CAS number of 5-Isocyanato-1-benzothiophene is 239097-78-0.
What is the molecular formula of 5-Isocyanato-1-benzothiophene?
The molecular formula of 5-Isocyanato-1-benzothiophene is C9H5NOS.
What is the molecular weight of 5-Isocyanato-1-benzothiophene?
The molecular weight of 5-Isocyanato-1-benzothiophene is 175.01 g/mol.
Where can I buy 5-Isocyanato-1-benzothiophene?
You can request a quote for 5-Isocyanato-1-benzothiophene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Isocyanato-1-benzothiophene?
Yes, KEHONG BIO provides custom synthesis services for 5-Isocyanato-1-benzothiophene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.