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 158.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-diisothiocyanatopropane
Also Known As: 1,3-Diisothiocyanatopropane, 1,3-Propane diisothiocyanate, 1,3-Propylene diisothiocyanate, 1,3-propylenediisothiocyanate, Propane, 1,3-diisothiocyanato-
| Molecular Formula | C(CN=C=S)CN=C=S |
|---|---|
| Molecular Weight | 158.00 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 88.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 157.99724 |
| Heavy Atoms | 9 |
| Complexity | 136.0 |
Chemical Identifiers
| CAS Number | 52714-52-0 |
|---|---|
| SMILES | C(CN=C=S)CN=C=S |
| InChIKey | HSFDFWROECINQQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,3-Diisothiocyanatopropane (CAS 52714-52-0), with molecular formula C(CN=C=S)CN=C=S and molecular weight 158.00 g/mol. IUPAC: 1,3-diisothiocyanatopropane.
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
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 158.00 g/mol.
Where can I buy 1,3-Diisothiocyanatopropane?
You can request a quote for 1,3-Diisothiocyanatopropane directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Diisothiocyanatopropane?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Diisothiocyanatopropane and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.