1,4-Butane diisothiocyanate
TL;DR: 1,4-Butane diisothiocyanate (CAS 4430-51-7) is a chemical compound with molecular formula C6H8N2S2 and molecular weight 172.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,4-diisothiocyanatobutane
Also Known As: 1,4-Butane diisothiocyanate, 1,4-Diisothiocyanatobutane, Butane, 1,4-diisothiocyanato-, tetramethylene diisothiocyanate, tetramethylene dithioisocyanate
| Molecular Formula | C6H8N2S2 |
|---|---|
| Molecular Weight | 172.01 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 88.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 172.0129 |
| Heavy Atoms | 10 |
| Complexity | 147.0 |
Chemical Identifiers
| CAS Number | 4430-51-7 |
|---|---|
| SMILES | C(CCN=C=S)CN=C=S |
| InChIKey | RRSISCMPUAGVJN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,4-Butane diisothiocyanate (CAS 4430-51-7), with molecular formula C6H8N2S2 and molecular weight 172.01 g/mol. IUPAC: 1,4-diisothiocyanatobutane.
Chemical Property Profile of 1,4-Butane diisothiocyanate
Property Insights of 1,4-Butane diisothiocyanate
The XLogP value of 3.7 indicates that 1,4-Butane diisothiocyanate 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 1,4-Butane diisothiocyanate. Following Lipinski's Rule of Five, 1,4-Butane diisothiocyanate 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 1,4-Butane diisothiocyanate?
The CAS number of 1,4-Butane diisothiocyanate is 4430-51-7.
What is the molecular formula of 1,4-Butane diisothiocyanate?
The molecular formula of 1,4-Butane diisothiocyanate is C6H8N2S2.
What is the molecular weight of 1,4-Butane diisothiocyanate?
The molecular weight of 1,4-Butane diisothiocyanate is 172.01 g/mol.
Where can I buy 1,4-Butane diisothiocyanate?
You can request a quote for 1,4-Butane diisothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,4-Butane diisothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 1,4-Butane diisothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.