3-Isothiocyanatooxolan-2-one
TL;DR: 3-Isothiocyanatooxolan-2-one (CAS 61315-63-7) is a chemical compound with molecular formula C5H5NO2S and molecular weight 143.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-isothiocyanatooxolan-2-one
Also Known As: 3-isothiocyanatooxolan-2-one, 4-Hydroxy-3-isothiocyanatobutyric acid lactone, alpha-isothiocyanato-dl-gamma-butyrolactone, alpha-Isothiocyanato-gamma-butyrolactone, 3-isothiocyanatotetrahydrofuran-2-one
| Molecular Formula | C5H5NO2S |
|---|---|
| Molecular Weight | 143.00 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 70.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 143.0041 |
| Heavy Atoms | 9 |
| Complexity | 174.0 |
Chemical Identifiers
| CAS Number | 61315-63-7 |
|---|---|
| SMILES | C1COC(=O)C1N=C=S |
| InChIKey | MSBPBCHCQJBHNC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Isothiocyanatooxolan-2-one (CAS 61315-63-7), with molecular formula C5H5NO2S and molecular weight 143.00 g/mol. IUPAC: 3-isothiocyanatooxolan-2-one.
Chemical Property Profile of 3-Isothiocyanatooxolan-2-one
Property Insights of 3-Isothiocyanatooxolan-2-one
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Isothiocyanatooxolan-2-one. The TPSA of 70.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Isothiocyanatooxolan-2-one. Following Lipinski's Rule of Five, 3-Isothiocyanatooxolan-2-one has 0 hydrogen bond donor(s) and 4 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 3-Isothiocyanatooxolan-2-one?
The CAS number of 3-Isothiocyanatooxolan-2-one is 61315-63-7.
What is the molecular formula of 3-Isothiocyanatooxolan-2-one?
The molecular formula of 3-Isothiocyanatooxolan-2-one is C5H5NO2S.
What is the molecular weight of 3-Isothiocyanatooxolan-2-one?
The molecular weight of 3-Isothiocyanatooxolan-2-one is 143.00 g/mol.
Where can I buy 3-Isothiocyanatooxolan-2-one?
You can request a quote for 3-Isothiocyanatooxolan-2-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Isothiocyanatooxolan-2-one?
Yes, KEHONG BIO provides custom synthesis services for 3-Isothiocyanatooxolan-2-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.