4-Thiocyanatobutan-2-one
TL;DR: 4-Thiocyanatobutan-2-one (CAS 57308-66-4) 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.
3-oxobutyl thiocyanate
Also Known As: 3-Oxobutyl thiocyanate, 4-Thiocyanato-2-butanone, 4-thiocyanatobutan-2-one, 3-Oxobutyl thiocyanate #, Thiocyanic acid,3-oxobutyl ester
| Molecular Formula | C5H7NOS |
|---|---|
| Molecular Weight | 129.02 g/mol |
| LogP | 0.6 |
| Topological Polar Surface Area | 66.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 129.02484 |
| Heavy Atoms | 8 |
| Complexity | 124.0 |
Chemical Identifiers
| CAS Number | 57308-66-4 |
|---|---|
| SMILES | CC(=O)CCSC#N |
| InChIKey | HZNSYFMLHIFKKR-UHFFFAOYSA-N |
Product Overview
4-Thiocyanatobutan-2-one (CAS 57308-66-4), with molecular formula C5H7NOS and molecular weight 129.02 g/mol. IUPAC: 3-oxobutyl thiocyanate.
Chemical Property Profile of 4-Thiocyanatobutan-2-one
Property Insights of 4-Thiocyanatobutan-2-one
The XLogP value of 0.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Thiocyanatobutan-2-one. The TPSA of 66.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Thiocyanatobutan-2-one. Following Lipinski's Rule of Five, 4-Thiocyanatobutan-2-one 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 4-Thiocyanatobutan-2-one?
The CAS number of 4-Thiocyanatobutan-2-one is 57308-66-4.
What is the molecular formula of 4-Thiocyanatobutan-2-one?
The molecular formula of 4-Thiocyanatobutan-2-one is C5H7NOS.
What is the molecular weight of 4-Thiocyanatobutan-2-one?
The molecular weight of 4-Thiocyanatobutan-2-one is 129.02 g/mol.
Where can I buy 4-Thiocyanatobutan-2-one?
You can request a quote for 4-Thiocyanatobutan-2-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Thiocyanatobutan-2-one?
Yes, KEHONG BIO provides custom synthesis services for 4-Thiocyanatobutan-2-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.