2-(1,1-Dioxothiolan-3-yl)-2-phenylacetonitrile
TL;DR: 2-(1,1-Dioxothiolan-3-yl)-2-phenylacetonitrile (CAS 17232-50-7) is a chemical compound with molecular formula C12H13NO2S and molecular weight 235.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(1,1-dioxothiolan-3-yl)-2-phenylacetonitrile
Also Known As: KST-1A1989, 2-(1,1-dioxothiolan-3-yl)-2-phenylacetonitrile, (1,1-dioxidotetrahydrothiophen-3-yl)(phenyl)acetonitrile, (1,1-Dioxo-1lambda~6~-thiolan-3-yl)(phenyl)acetonitrile, 3-Thiopheneacetonitrile,tetrahydro-a-phenyl-, 1,1-dioxide
| Molecular Formula | C12H13NO2S |
|---|---|
| Molecular Weight | 235.07 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 66.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 235.0667 |
| Heavy Atoms | 16 |
| Complexity | 381.0 |
Chemical Identifiers
| CAS Number | 17232-50-7 |
|---|---|
| SMILES | C1CS(=O)(=O)CC1C(C#N)C2=CC=CC=C2 |
| InChIKey | TUALSPUGHQLLAD-UHFFFAOYSA-N |
Product Overview
2-(1,1-Dioxothiolan-3-yl)-2-phenylacetonitrile (CAS 17232-50-7), with molecular formula C12H13NO2S and molecular weight 235.07 g/mol. IUPAC: 2-(1,1-dioxothiolan-3-yl)-2-phenylacetonitrile.
Chemical Property Profile of 2-(1,1-Dioxothiolan-3-yl)-2-phenylacetonitrile
Property Insights of 2-(1,1-Dioxothiolan-3-yl)-2-phenylacetonitrile
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(1,1-Dioxothiolan-3-yl)-2-phenylacetonitrile. The TPSA of 66.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(1,1-Dioxothiolan-3-yl)-2-phenylacetonitrile. Following Lipinski's Rule of Five, 2-(1,1-Dioxothiolan-3-yl)-2-phenylacetonitrile 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 2-(1,1-Dioxothiolan-3-yl)-2-phenylacetonitrile?
The CAS number of 2-(1,1-Dioxothiolan-3-yl)-2-phenylacetonitrile is 17232-50-7.
What is the molecular formula of 2-(1,1-Dioxothiolan-3-yl)-2-phenylacetonitrile?
The molecular formula of 2-(1,1-Dioxothiolan-3-yl)-2-phenylacetonitrile is C12H13NO2S.
What is the molecular weight of 2-(1,1-Dioxothiolan-3-yl)-2-phenylacetonitrile?
The molecular weight of 2-(1,1-Dioxothiolan-3-yl)-2-phenylacetonitrile is 235.07 g/mol.
Where can I buy 2-(1,1-Dioxothiolan-3-yl)-2-phenylacetonitrile?
You can request a quote for 2-(1,1-Dioxothiolan-3-yl)-2-phenylacetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(1,1-Dioxothiolan-3-yl)-2-phenylacetonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(1,1-Dioxothiolan-3-yl)-2-phenylacetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.