S-Allyl O-pentyl dithiocarbonate
TL;DR: S-Allyl O-pentyl dithiocarbonate (CAS 2956-12-9) is a chemical compound with molecular formula C9H16OS2 and molecular weight 204.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
O-pentyl prop-2-enylsulfanylmethanethioate
Also Known As: S-Allyl O-pentyl dithiocarbonate, S-allylO-pentyldithiocarbonate, s-allyl o-pentyl carbonodithioate, O-pentyl prop-2-enylsulfanylmethanethioate, Carbonodithioic acid, O-pentyl S-2-propenyl ester
| Molecular Formula | C9H16OS2 |
|---|---|
| Molecular Weight | 204.06 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 66.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 8 |
| Exact Mass | 204.06425 |
| Heavy Atoms | 12 |
| Complexity | 134.0 |
Chemical Identifiers
| CAS Number | 2956-12-9 |
|---|---|
| SMILES | CCCCCOC(=S)SCC=C |
| InChIKey | WTPBLTFCXYTHNZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
S-Allyl O-pentyl dithiocarbonate (CAS 2956-12-9), with molecular formula C9H16OS2 and molecular weight 204.06 g/mol. IUPAC: O-pentyl prop-2-enylsulfanylmethanethioate.
Chemical Property Profile of S-Allyl O-pentyl dithiocarbonate
Property Insights of S-Allyl O-pentyl dithiocarbonate
The XLogP value of 4.1 indicates that S-Allyl O-pentyl dithiocarbonate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 66.6 Ų falls within the moderate polarity range, balancing permeability and solubility for S-Allyl O-pentyl dithiocarbonate. Following Lipinski's Rule of Five, S-Allyl O-pentyl dithiocarbonate 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 S-Allyl O-pentyl dithiocarbonate?
The CAS number of S-Allyl O-pentyl dithiocarbonate is 2956-12-9.
What is the molecular formula of S-Allyl O-pentyl dithiocarbonate?
The molecular formula of S-Allyl O-pentyl dithiocarbonate is C9H16OS2.
What is the molecular weight of S-Allyl O-pentyl dithiocarbonate?
The molecular weight of S-Allyl O-pentyl dithiocarbonate is 204.06 g/mol.
Where can I buy S-Allyl O-pentyl dithiocarbonate?
You can request a quote for S-Allyl O-pentyl dithiocarbonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for S-Allyl O-pentyl dithiocarbonate?
Yes, KEHONG BIO provides custom synthesis services for S-Allyl O-pentyl dithiocarbonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.