Thiocyanic acid, 1,1-dimethyl-3-oxobutyl ester
TL;DR: Thiocyanic acid, 1,1-dimethyl-3-oxobutyl ester (CAS 31417-85-3) 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.
(2-methyl-4-oxopentan-2-yl) thiocyanate
Also Known As: Rhodanpinacolin, omega-Rhodanpinakolin, omega-Rhodanpinakolin [German], 1,1-Dimethyl-3-oxobutylthiocyanate, Thiocyanic acid, 1,1-dimethyl-3-oxobutyl ester
| Molecular Formula | C7H11NOS |
|---|---|
| Molecular Weight | 157.06 g/mol |
| LogP | 1.2 |
| 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 | 177.0 |
Chemical Identifiers
| CAS Number | 31417-85-3 |
|---|---|
| SMILES | CC(=O)CC(C)(C)SC#N |
| InChIKey | KZOYOWHFCLDEAN-UHFFFAOYSA-N |
Product Overview
Thiocyanic acid, 1,1-dimethyl-3-oxobutyl ester (CAS 31417-85-3), with molecular formula C7H11NOS and molecular weight 157.06 g/mol. IUPAC: (2-methyl-4-oxopentan-2-yl) thiocyanate.
Chemical Property Profile of Thiocyanic acid, 1,1-dimethyl-3-oxobutyl ester
Property Insights of Thiocyanic acid, 1,1-dimethyl-3-oxobutyl ester
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Thiocyanic acid, 1,1-dimethyl-3-oxobutyl ester. The TPSA of 66.2 Ų falls within the moderate polarity range, balancing permeability and solubility for Thiocyanic acid, 1,1-dimethyl-3-oxobutyl ester. Following Lipinski's Rule of Five, Thiocyanic acid, 1,1-dimethyl-3-oxobutyl ester 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 Thiocyanic acid, 1,1-dimethyl-3-oxobutyl ester?
The CAS number of Thiocyanic acid, 1,1-dimethyl-3-oxobutyl ester is 31417-85-3.
What is the molecular formula of Thiocyanic acid, 1,1-dimethyl-3-oxobutyl ester?
The molecular formula of Thiocyanic acid, 1,1-dimethyl-3-oxobutyl ester is C7H11NOS.
What is the molecular weight of Thiocyanic acid, 1,1-dimethyl-3-oxobutyl ester?
The molecular weight of Thiocyanic acid, 1,1-dimethyl-3-oxobutyl ester is 157.06 g/mol.
Where can I buy Thiocyanic acid, 1,1-dimethyl-3-oxobutyl ester?
You can request a quote for Thiocyanic acid, 1,1-dimethyl-3-oxobutyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thiocyanic acid, 1,1-dimethyl-3-oxobutyl ester?
Yes, KEHONG BIO provides custom synthesis services for Thiocyanic acid, 1,1-dimethyl-3-oxobutyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.