4-Isothiazolecarbonitrile, 3,5-dimethyl-
TL;DR: 4-Isothiazolecarbonitrile, 3,5-dimethyl- (CAS 13950-66-8) is a chemical compound with molecular formula C6H6N2S and molecular weight 138.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,5-dimethyl-1,2-thiazole-4-carbonitrile
Also Known As: 4-Isothiazolecarbonitrile, 3,5-dimethyl-, 3,5-Dimethylisothiazole-4-carbonitrile, dimethyl-1,2-thiazole-4-carbonitrile, 3,5-dimethyl-1,2-thiazole-4-carbonitrile, 3,5-dimethyl-4-isothiazolylcarbonitrile
| Molecular Formula | C6H6N2S |
|---|---|
| Molecular Weight | 138.03 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 64.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 138.02516 |
| Heavy Atoms | 9 |
| Complexity | 148.0 |
Chemical Identifiers
| CAS Number | 13950-66-8 |
|---|---|
| SMILES | CC1=C(C(=NS1)C)C#N |
| InChIKey | QOZDOEBUNQWUKA-UHFFFAOYSA-N |
Product Overview
4-Isothiazolecarbonitrile, 3,5-dimethyl- (CAS 13950-66-8), with molecular formula C6H6N2S and molecular weight 138.03 g/mol. IUPAC: 3,5-dimethyl-1,2-thiazole-4-carbonitrile.
Chemical Property Profile of 4-Isothiazolecarbonitrile, 3,5-dimethyl-
Property Insights of 4-Isothiazolecarbonitrile, 3,5-dimethyl-
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Isothiazolecarbonitrile, 3,5-dimethyl-. The TPSA of 64.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Isothiazolecarbonitrile, 3,5-dimethyl-. Following Lipinski's Rule of Five, 4-Isothiazolecarbonitrile, 3,5-dimethyl- 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 4-Isothiazolecarbonitrile, 3,5-dimethyl-?
The CAS number of 4-Isothiazolecarbonitrile, 3,5-dimethyl- is 13950-66-8.
What is the molecular formula of 4-Isothiazolecarbonitrile, 3,5-dimethyl-?
The molecular formula of 4-Isothiazolecarbonitrile, 3,5-dimethyl- is C6H6N2S.
What is the molecular weight of 4-Isothiazolecarbonitrile, 3,5-dimethyl-?
The molecular weight of 4-Isothiazolecarbonitrile, 3,5-dimethyl- is 138.03 g/mol.
Where can I buy 4-Isothiazolecarbonitrile, 3,5-dimethyl-?
You can request a quote for 4-Isothiazolecarbonitrile, 3,5-dimethyl- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Isothiazolecarbonitrile, 3,5-dimethyl-?
Yes, KEHONG BIO provides custom synthesis services for 4-Isothiazolecarbonitrile, 3,5-dimethyl- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.