3-(Bromomethyl)-1-benzothiophene-2-carbonitrile
TL;DR: 3-(Bromomethyl)-1-benzothiophene-2-carbonitrile (CAS 40127-91-1) is a chemical compound with molecular formula C10H6BrNS and molecular weight 250.94 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(bromomethyl)-1-benzothiophene-2-carbonitrile
Also Known As: 3-(bromomethyl)-1-benzothiophene-2-carbonitrile, 4-bromo-5-oxo-5-phenyl-valeric acid, Benzo[b]thiophene-2-carbonitrile,3-(bromomethyl)-, Benzo[b]thiophene-2-carbonitrile, 3-(bromomethyl)-
| Molecular Formula | C10H6BrNS |
|---|---|
| Molecular Weight | 250.94 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 52.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 250.94043 |
| Heavy Atoms | 13 |
| Complexity | 234.0 |
Chemical Identifiers
| CAS Number | 40127-91-1 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C(=C(S2)C#N)CBr |
| InChIKey | XBBNYJQKXZXKSZ-UHFFFAOYSA-N |
Product Overview
3-(Bromomethyl)-1-benzothiophene-2-carbonitrile (CAS 40127-91-1), with molecular formula C10H6BrNS and molecular weight 250.94 g/mol. IUPAC: 3-(bromomethyl)-1-benzothiophene-2-carbonitrile.
Chemical Property Profile of 3-(Bromomethyl)-1-benzothiophene-2-carbonitrile
Property Insights of 3-(Bromomethyl)-1-benzothiophene-2-carbonitrile
The XLogP value of 3.6 indicates that 3-(Bromomethyl)-1-benzothiophene-2-carbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.0 Ų, 3-(Bromomethyl)-1-benzothiophene-2-carbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(Bromomethyl)-1-benzothiophene-2-carbonitrile 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 3-(Bromomethyl)-1-benzothiophene-2-carbonitrile?
The CAS number of 3-(Bromomethyl)-1-benzothiophene-2-carbonitrile is 40127-91-1.
What is the molecular formula of 3-(Bromomethyl)-1-benzothiophene-2-carbonitrile?
The molecular formula of 3-(Bromomethyl)-1-benzothiophene-2-carbonitrile is C10H6BrNS.
What is the molecular weight of 3-(Bromomethyl)-1-benzothiophene-2-carbonitrile?
The molecular weight of 3-(Bromomethyl)-1-benzothiophene-2-carbonitrile is 250.94 g/mol.
Where can I buy 3-(Bromomethyl)-1-benzothiophene-2-carbonitrile?
You can request a quote for 3-(Bromomethyl)-1-benzothiophene-2-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Bromomethyl)-1-benzothiophene-2-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-(Bromomethyl)-1-benzothiophene-2-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.