3,7-Dimethyl-2,4,6,8,9-pentathiaadamantane-1,5-dipropiononitrile
TL;DR: 3,7-Dimethyl-2,4,6,8,9-pentathiaadamantane-1,5-dipropiononitrile (CAS 57274-43-8) is a chemical compound with molecular formula C13H16N2S5 and molecular weight 359.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[5-(2-cyanoethyl)-3,7-dimethyl-2,4,6,8,9-pentathiatricyclo[3.3.1.13,7]decan-1-yl]propanenitrile
Also Known As: 3,7-Dimethyl-2,4,6,8,9-pentathiaadamantane-1,5-dipropiononitrile, 2,4,6,8,9-Pentathiatricyclo[3.3.1.1(3,7)]decane-1,5-dipropanenitrile, 3,7-dimethyl-, 2,4,6,8,9-Pentathiatricyclo[3.3.1.13,7]decane-1,5-dipropanenitrile, 3,7-dimethyl-, 3-[(1r,3r,5r,7r)-5-(2-cyanoethyl)-3,7-dimethyl-2,4,6,8,9-pentathiatricyclo[3.3.1.13,7]decan-1-yl]propanenitrile
| Molecular Formula | C13H16N2S5 |
|---|---|
| Molecular Weight | 359.99 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 174.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 359.9917 |
| Heavy Atoms | 20 |
| Complexity | 469.0 |
Chemical Identifiers
| CAS Number | 57274-43-8 |
|---|---|
| SMILES | CC12CC3(SC(S1)(SC(S2)(S3)CCC#N)CCC#N)C |
| InChIKey | VWKIMKATPDXUPH-UHFFFAOYSA-N |
Product Overview
3,7-Dimethyl-2,4,6,8,9-pentathiaadamantane-1,5-dipropiononitrile (CAS 57274-43-8), with molecular formula C13H16N2S5 and molecular weight 359.99 g/mol. IUPAC: 3-[5-(2-cyanoethyl)-3,7-dimethyl-2,4,6,8,9-pentathiatricyclo[3.3.1.13,7]decan-1-yl]propanenitrile.
Chemical Property Profile of 3,7-Dimethyl-2,4,6,8,9-pentathiaadamantane-1,5-dipropiononitrile
Property Insights of 3,7-Dimethyl-2,4,6,8,9-pentathiaadamantane-1,5-dipropiononitrile
The XLogP value of 4.1 indicates that 3,7-Dimethyl-2,4,6,8,9-pentathiaadamantane-1,5-dipropiononitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 174.0 Ų indicates high polarity, suggesting 3,7-Dimethyl-2,4,6,8,9-pentathiaadamantane-1,5-dipropiononitrile may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3,7-Dimethyl-2,4,6,8,9-pentathiaadamantane-1,5-dipropiononitrile 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 3,7-Dimethyl-2,4,6,8,9-pentathiaadamantane-1,5-dipropiononitrile?
The CAS number of 3,7-Dimethyl-2,4,6,8,9-pentathiaadamantane-1,5-dipropiononitrile is 57274-43-8.
What is the molecular formula of 3,7-Dimethyl-2,4,6,8,9-pentathiaadamantane-1,5-dipropiononitrile?
The molecular formula of 3,7-Dimethyl-2,4,6,8,9-pentathiaadamantane-1,5-dipropiononitrile is C13H16N2S5.
What is the molecular weight of 3,7-Dimethyl-2,4,6,8,9-pentathiaadamantane-1,5-dipropiononitrile?
The molecular weight of 3,7-Dimethyl-2,4,6,8,9-pentathiaadamantane-1,5-dipropiononitrile is 359.99 g/mol.
Where can I buy 3,7-Dimethyl-2,4,6,8,9-pentathiaadamantane-1,5-dipropiononitrile?
You can request a quote for 3,7-Dimethyl-2,4,6,8,9-pentathiaadamantane-1,5-dipropiononitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,7-Dimethyl-2,4,6,8,9-pentathiaadamantane-1,5-dipropiononitrile?
Yes, KEHONG BIO provides custom synthesis services for 3,7-Dimethyl-2,4,6,8,9-pentathiaadamantane-1,5-dipropiononitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.