3-Isothiocyanato-1lambda6-thiolane-1,1-dione
TL;DR: 3-Isothiocyanato-1lambda6-thiolane-1,1-dione (CAS 85109-44-0) is a chemical compound with molecular formula C5H7NO2S2 and molecular weight 176.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-isothiocyanatothiolane 1,1-dioxide
Also Known As: 3-isothiocyanatotetrahydrothiophene 1,1-dioxide, 1-bromoisoquinoline, 3-isothiocyanatothiolane 1,1-dioxide, 1,1-dioxothiolan-3-isothiocyanate, 3-isothiocyanato-1??-thiolane-1,1-dione
| Molecular Formula | C5H7NO2S2 |
|---|---|
| Molecular Weight | 176.99 g/mol |
| LogP | 0.2763 |
| Topological Polar Surface Area | 46.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 176.99182 |
| Heavy Atoms | 10 |
| Complexity | 263.37253 |
Chemical Identifiers
| CAS Number | 85109-44-0 |
|---|---|
| SMILES | C1CS(=O)(=O)CC1N=C=S |
Product Overview
3-Isothiocyanato-1lambda6-thiolane-1,1-dione (CAS 85109-44-0), with molecular formula C5H7NO2S2 and molecular weight 176.99 g/mol. IUPAC: 3-isothiocyanatothiolane 1,1-dioxide.
Chemical Property Profile of 3-Isothiocyanato-1lambda6-thiolane-1,1-dione
Property Insights of 3-Isothiocyanato-1lambda6-thiolane-1,1-dione
The XLogP value of 0.2763 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Isothiocyanato-1lambda6-thiolane-1,1-dione. With a topological polar surface area (TPSA) of 46.5 Ų, 3-Isothiocyanato-1lambda6-thiolane-1,1-dione exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Isothiocyanato-1lambda6-thiolane-1,1-dione 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-Isothiocyanato-1lambda6-thiolane-1,1-dione?
The CAS number of 3-Isothiocyanato-1lambda6-thiolane-1,1-dione is 85109-44-0.
What is the molecular formula of 3-Isothiocyanato-1lambda6-thiolane-1,1-dione?
The molecular formula of 3-Isothiocyanato-1lambda6-thiolane-1,1-dione is C5H7NO2S2.
What is the molecular weight of 3-Isothiocyanato-1lambda6-thiolane-1,1-dione?
The molecular weight of 3-Isothiocyanato-1lambda6-thiolane-1,1-dione is 176.99 g/mol.
Where can I buy 3-Isothiocyanato-1lambda6-thiolane-1,1-dione?
You can request a quote for 3-Isothiocyanato-1lambda6-thiolane-1,1-dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Isothiocyanato-1lambda6-thiolane-1,1-dione?
Yes, KEHONG BIO provides custom synthesis services for 3-Isothiocyanato-1lambda6-thiolane-1,1-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.