2-Butanone, 3,3-dimethyl-1-thiocyanato-
TL;DR: 2-Butanone, 3,3-dimethyl-1-thiocyanato- (CAS 57518-71-5) is a chemical compound with molecular formula C7H11NOS and molecular weight 157.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3,3-dimethyl-2-oxobutyl) thiocyanate
Also Known As: Thiocyanatomethyl tert-butyl ketone, 2-Oxo-3,3-dimethylbutyl thiocyanate, 3,3-Dimethyl-2-oxobutyl thiocyanate, (3,3-dimethyl-2-oxobutyl) thiocyanate, 3,3-Dimethyl-1-thiocyanatobutan-2-one
| Molecular Formula | C7H11NOS |
|---|---|
| Molecular Weight | 157.06 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 66.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 157.05614 |
| Heavy Atoms | 10 |
| Complexity | 172.0 |
Chemical Identifiers
| CAS Number | 57518-71-5 |
|---|---|
| SMILES | CC(C)(C)C(=O)CSC#N |
| InChIKey | DEXCTWJYXFJFRT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Butanone, 3,3-dimethyl-1-thiocyanato- (CAS 57518-71-5), with molecular formula C7H11NOS and molecular weight 157.06 g/mol. IUPAC: (3,3-dimethyl-2-oxobutyl) thiocyanate.
Chemical Property Profile of 2-Butanone, 3,3-dimethyl-1-thiocyanato-
Property Insights of 2-Butanone, 3,3-dimethyl-1-thiocyanato-
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Butanone, 3,3-dimethyl-1-thiocyanato-. The TPSA of 66.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Butanone, 3,3-dimethyl-1-thiocyanato-. Following Lipinski's Rule of Five, 2-Butanone, 3,3-dimethyl-1-thiocyanato- 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 2-Butanone, 3,3-dimethyl-1-thiocyanato-?
The CAS number of 2-Butanone, 3,3-dimethyl-1-thiocyanato- is 57518-71-5.
What is the molecular formula of 2-Butanone, 3,3-dimethyl-1-thiocyanato-?
The molecular formula of 2-Butanone, 3,3-dimethyl-1-thiocyanato- is C7H11NOS.
What is the molecular weight of 2-Butanone, 3,3-dimethyl-1-thiocyanato-?
The molecular weight of 2-Butanone, 3,3-dimethyl-1-thiocyanato- is 157.06 g/mol.
Where can I buy 2-Butanone, 3,3-dimethyl-1-thiocyanato-?
You can request a quote for 2-Butanone, 3,3-dimethyl-1-thiocyanato- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Butanone, 3,3-dimethyl-1-thiocyanato-?
Yes, KEHONG BIO provides custom synthesis services for 2-Butanone, 3,3-dimethyl-1-thiocyanato- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.