![3-[ thio]propiononitrile structure](/static/products/5727/57274-41-6.webp)
3-[ thio]propiononitrile
TL;DR: 3-[ thio]propiononitrile (CAS 57274-41-6) is a chemical compound with molecular formula C11H15NS6 and molecular weight 352.95 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[(1,5,7-trimethyl-2,4,6,8,9-pentathiatricyclo[3.3.1.13,7]decan-3-yl)sulfanyl]propanenitrile
Also Known As: 3-[ thio]propiononitrile, Propanenitrile, 3-[(1,5,7-trimethyl-2,4,6,8,9-pentathiatricyclo[3.3.1.1(3,7)]dec-3-yl)thio]-, 3-[(1,5,7-Trimethyl-2,4,6,8,9-pentathiaadamantan-3-yl)thio]propiononitrile, Propanenitrile, 3-[(1,5,7-trimethyl-2,4,6,8,9-pentathiatricyclo[3.3.1.13,7]dec-3-yl)thio]-
| Molecular Formula | C11H15NS6 |
|---|---|
| Molecular Weight | 352.95 g/mol |
| LogP | 4.8 |
| Topological Polar Surface Area | 176.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 352.95288 |
| Heavy Atoms | 18 |
| Complexity | 410.0 |
Chemical Identifiers
| CAS Number | 57274-41-6 |
|---|---|
| SMILES | CC12CC3(SC(S1)(SC(S2)(S3)C)C)SCCC#N |
| InChIKey | OQBUTZJNQSIYBZ-UHFFFAOYSA-N |
Product Overview
3-[ thio]propiononitrile (CAS 57274-41-6), with molecular formula C11H15NS6 and molecular weight 352.95 g/mol. IUPAC: 3-[(1,5,7-trimethyl-2,4,6,8,9-pentathiatricyclo[3.3.1.13,7]decan-3-yl)sulfanyl]propanenitrile.
Chemical Property Profile of 3-[ thio]propiononitrile
Property Insights of 3-[ thio]propiononitrile
The XLogP value of 4.8 indicates that 3-[ thio]propiononitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 176.0 Ų indicates high polarity, suggesting 3-[ thio]propiononitrile may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3-[ thio]propiononitrile has 0 hydrogen bond donor(s) and 7 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-[ thio]propiononitrile?
The CAS number of 3-[ thio]propiononitrile is 57274-41-6.
What is the molecular formula of 3-[ thio]propiononitrile?
The molecular formula of 3-[ thio]propiononitrile is C11H15NS6.
What is the molecular weight of 3-[ thio]propiononitrile?
The molecular weight of 3-[ thio]propiononitrile is 352.95 g/mol.
Where can I buy 3-[ thio]propiononitrile?
You can request a quote for 3-[ thio]propiononitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-[ thio]propiononitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-[ thio]propiononitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.