6-(Hydroxymethyl)dithiine-3-carbonitrile
TL;DR: 6-(Hydroxymethyl)dithiine-3-carbonitrile (CAS 165405-03-8) is a chemical compound with molecular formula C6H5NOS2 and molecular weight 170.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-(hydroxymethyl)dithiine-3-carbonitrile
Also Known As: 6-(hydroxymethyl)dithiine-3-carbonitrile, 3-Hydroxymethyl-6-ethynyl-1,2-dithiin, 1,2-Dithiin-3-carbonitrile, 6-(hydroxymethyl)-
| Molecular Formula | C6H5NOS2 |
|---|---|
| Molecular Weight | 170.98 g/mol |
| LogP | 0.5 |
| Topological Polar Surface Area | 94.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 170.98126 |
| Heavy Atoms | 10 |
| Complexity | 235.0 |
Chemical Identifiers
| CAS Number | 165405-03-8 |
|---|---|
| SMILES | C1=C(SSC(=C1)C#N)CO |
| InChIKey | LFISMBUBNCXBFA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
6-(Hydroxymethyl)dithiine-3-carbonitrile (CAS 165405-03-8), with molecular formula C6H5NOS2 and molecular weight 170.98 g/mol. IUPAC: 6-(hydroxymethyl)dithiine-3-carbonitrile.
Chemical Property Profile of 6-(Hydroxymethyl)dithiine-3-carbonitrile
Property Insights of 6-(Hydroxymethyl)dithiine-3-carbonitrile
The XLogP value of 0.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 6-(Hydroxymethyl)dithiine-3-carbonitrile. The TPSA of 94.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 6-(Hydroxymethyl)dithiine-3-carbonitrile. Following Lipinski's Rule of Five, 6-(Hydroxymethyl)dithiine-3-carbonitrile has 1 hydrogen bond donor(s) and 4 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 6-(Hydroxymethyl)dithiine-3-carbonitrile?
The CAS number of 6-(Hydroxymethyl)dithiine-3-carbonitrile is 165405-03-8.
What is the molecular formula of 6-(Hydroxymethyl)dithiine-3-carbonitrile?
The molecular formula of 6-(Hydroxymethyl)dithiine-3-carbonitrile is C6H5NOS2.
What is the molecular weight of 6-(Hydroxymethyl)dithiine-3-carbonitrile?
The molecular weight of 6-(Hydroxymethyl)dithiine-3-carbonitrile is 170.98 g/mol.
Where can I buy 6-(Hydroxymethyl)dithiine-3-carbonitrile?
You can request a quote for 6-(Hydroxymethyl)dithiine-3-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 6-(Hydroxymethyl)dithiine-3-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 6-(Hydroxymethyl)dithiine-3-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.