1-Thiocyanatobut-3-en-2-ol
TL;DR: 1-Thiocyanatobut-3-en-2-ol (CAS 79157-67-8) is a chemical compound with molecular formula C5H7NOS and molecular weight 129.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-hydroxybut-3-enyl thiocyanate
Also Known As: 1-thiocyanatobut-3-en-2-ol, 2-hydroxybut-3-enyl thiocyanate, 2-hydroxy-3-butenyl thiocyanate, 1-Thiocyano-2-hydroxy-3-butene, 2-Hydroxybut-3-en-1-yl thiocyanate
| Molecular Formula | C5H7NOS |
|---|---|
| Molecular Weight | 129.02 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 69.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 129.02484 |
| Heavy Atoms | 8 |
| Complexity | 115.0 |
Chemical Identifiers
| CAS Number | 79157-67-8 |
|---|---|
| SMILES | C=CC(CSC#N)O |
| InChIKey | WPRSYXIOJJRNKW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-Thiocyanatobut-3-en-2-ol (CAS 79157-67-8), with molecular formula C5H7NOS and molecular weight 129.02 g/mol. IUPAC: 2-hydroxybut-3-enyl thiocyanate.
Chemical Property Profile of 1-Thiocyanatobut-3-en-2-ol
Property Insights of 1-Thiocyanatobut-3-en-2-ol
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Thiocyanatobut-3-en-2-ol. The TPSA of 69.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-Thiocyanatobut-3-en-2-ol. Following Lipinski's Rule of Five, 1-Thiocyanatobut-3-en-2-ol has 1 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 1-Thiocyanatobut-3-en-2-ol?
The CAS number of 1-Thiocyanatobut-3-en-2-ol is 79157-67-8.
What is the molecular formula of 1-Thiocyanatobut-3-en-2-ol?
The molecular formula of 1-Thiocyanatobut-3-en-2-ol is C5H7NOS.
What is the molecular weight of 1-Thiocyanatobut-3-en-2-ol?
The molecular weight of 1-Thiocyanatobut-3-en-2-ol is 129.02 g/mol.
Where can I buy 1-Thiocyanatobut-3-en-2-ol?
You can request a quote for 1-Thiocyanatobut-3-en-2-ol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Thiocyanatobut-3-en-2-ol?
Yes, KEHONG BIO provides custom synthesis services for 1-Thiocyanatobut-3-en-2-ol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.