1,3-Diisothiocyanatopropane
TL;DR: 1,3-Diisothiocyanatopropane (CAS 52714-52-0) is a chemical compound with molecular formula C(CN=C=S)CN=C=S and molecular weight 157.99724 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1,3-diisothiocyanatopropane
Also Known As: 1,3-Diisothiocyanatopropane, 1,3-Propane diisothiocyanate, 1,3-Propylene diisothiocyanate, 1,3-propylenediisothiocyanate, Propane, 1,3-diisothiocyanato-
Application Areas
Top 5 of 6 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C(CN=C=S)CN=C=S |
| Molecular Weight | 157.99724 g/mol |
| XLogP | 3.3 |
| Topological Polar Surface Area (TPSA) | 88.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 157.99724 Da |
| Heavy Atoms | 9 |
| Complexity | 136.0 |
| SMILES | C(CN=C=S)CN=C=S |
| InChIKey | HSFDFWROECINQQ-UHFFFAOYSA-N |
Product Description
Applications: 1,3-Diisothiocyanatopropane is used in polymer chemistry and functional materials synthesis, as well as complex organic molecule assembly across discovery and process chemistry. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and custom-synthesis project (mg to ton scale), with full analytical documentation (COA, MSDS, HPLC, NMR, MS).
A polymer intermediate supplied by CoreyChem, 1,3-Diisothiocyanatopropane (CAS 52714-52-0) has the molecular formula C(CN=C=S)CN=C=S and a molecular weight of 158 g/mol. Synonyms include 1,3-Diisothiocyanatopropane and 1,3-Propane diisothiocyanate.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of 1,3-Diisothiocyanatopropane
Property Insights of 1,3-Diisothiocyanatopropane
The XLogP value of 3.3 indicates that 1,3-Diisothiocyanatopropane is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 88.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,3-Diisothiocyanatopropane. Following Lipinski's Rule of Five, 1,3-Diisothiocyanatopropane has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 1,3-Diisothiocyanatopropane?
The CAS number of 1,3-Diisothiocyanatopropane is 52714-52-0.
What is the molecular formula of 1,3-Diisothiocyanatopropane?
The molecular formula of 1,3-Diisothiocyanatopropane is C(CN=C=S)CN=C=S.
What is the molecular weight of 1,3-Diisothiocyanatopropane?
The molecular weight of 1,3-Diisothiocyanatopropane is 157.99724 g/mol.
What are the applications of 1,3-Diisothiocyanatopropane?
1,3-Diisothiocyanatopropane is used in polymer chemistry and functional materials synthesis, as well as complex organic molecule assembly across discovery and process chemistry. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item...
Where can I buy 1,3-Diisothiocyanatopropane?
You can request a quote for 1,3-Diisothiocyanatopropane directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1,3-Diisothiocyanatopropane?
Yes, CoreyChem provides custom synthesis services for 1,3-Diisothiocyanatopropane and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.