1,1-Dioxothiolan-3-yl isothiocyanatooate
TL;DR: 1,1-Dioxothiolan-3-yl isothiocyanatooate (CAS 874468-23-2) is a chemical compound with molecular formula C6H7NO4S2 and molecular weight 220.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1,1-dioxothiolan-3-yl) N-(sulfanylidenemethylidene)carbamate
Also Known As: 1,1-dioxothiolan-3-yl isothiocyanatooate, 1,1-dioxidotetrahydro-3-thienyl isothiocyanatidocarbonate, (1,1-dioxothiolan-3-yl) N-(sulfanylidenemethylidene)carbamate
| Molecular Formula | C6H7NO4S2 |
|---|---|
| Molecular Weight | 220.98 g/mol |
| LogP | 0.4129 |
| Topological Polar Surface Area | 72.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 220.98164 |
| Heavy Atoms | 13 |
| Complexity | 354.83054 |
Chemical Identifiers
| CAS Number | 874468-23-2 |
|---|---|
| SMILES | C1CS(=O)(=O)CC1OC(=O)N=C=S |
Product Overview
1,1-Dioxothiolan-3-yl isothiocyanatooate (CAS 874468-23-2), with molecular formula C6H7NO4S2 and molecular weight 220.98 g/mol. IUPAC: (1,1-dioxothiolan-3-yl) N-(sulfanylidenemethylidene)carbamate.
Chemical Property Profile of 1,1-Dioxothiolan-3-yl isothiocyanatooate
Property Insights of 1,1-Dioxothiolan-3-yl isothiocyanatooate
The XLogP value of 0.4129 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,1-Dioxothiolan-3-yl isothiocyanatooate. The TPSA of 72.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,1-Dioxothiolan-3-yl isothiocyanatooate. Following Lipinski's Rule of Five, 1,1-Dioxothiolan-3-yl isothiocyanatooate has 0 hydrogen bond donor(s) and 5 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 1,1-Dioxothiolan-3-yl isothiocyanatooate?
The CAS number of 1,1-Dioxothiolan-3-yl isothiocyanatooate is 874468-23-2.
What is the molecular formula of 1,1-Dioxothiolan-3-yl isothiocyanatooate?
The molecular formula of 1,1-Dioxothiolan-3-yl isothiocyanatooate is C6H7NO4S2.
What is the molecular weight of 1,1-Dioxothiolan-3-yl isothiocyanatooate?
The molecular weight of 1,1-Dioxothiolan-3-yl isothiocyanatooate is 220.98 g/mol.
Where can I buy 1,1-Dioxothiolan-3-yl isothiocyanatooate?
You can request a quote for 1,1-Dioxothiolan-3-yl isothiocyanatooate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,1-Dioxothiolan-3-yl isothiocyanatooate?
Yes, KEHONG BIO provides custom synthesis services for 1,1-Dioxothiolan-3-yl isothiocyanatooate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.