3-(Isothiocyanatomethyl)tetrahydrothiophene 1,1-dioxide
TL;DR: 3-(Isothiocyanatomethyl)tetrahydrothiophene 1,1-dioxide (CAS 85109-45-1) is a chemical compound with molecular formula C6H9NO2S2 and molecular weight 191.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(isothiocyanatomethyl)thiolane 1,1-dioxide
Also Known As: 3-(isothiocyanatomethyl)tetrahydrothiophene 1,1-dioxide, 3-(isothiocyanatomethyl)thiolane 1,1-dioxide, 3-(isothiocyanatomethyl)-1lambda6-thiolane-1,1-dione, (1,1-dioxothiolan-3-yl)methanisothiocyanate, 3-(isothiocyanatomethyl)-1-thiolane-1,1-dione
| Molecular Formula | C6H9NO2S2 |
|---|---|
| Molecular Weight | 191.01 g/mol |
| LogP | 0.5239 |
| Topological Polar Surface Area | 46.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 191.00748 |
| Heavy Atoms | 11 |
| Complexity | 276.9574 |
Chemical Identifiers
| CAS Number | 85109-45-1 |
|---|---|
| SMILES | C1CS(=O)(=O)CC1CN=C=S |
Product Overview
3-(Isothiocyanatomethyl)tetrahydrothiophene 1,1-dioxide (CAS 85109-45-1), with molecular formula C6H9NO2S2 and molecular weight 191.01 g/mol. IUPAC: 3-(isothiocyanatomethyl)thiolane 1,1-dioxide.
Chemical Property Profile of 3-(Isothiocyanatomethyl)tetrahydrothiophene 1,1-dioxide
Property Insights of 3-(Isothiocyanatomethyl)tetrahydrothiophene 1,1-dioxide
The XLogP value of 0.5239 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(Isothiocyanatomethyl)tetrahydrothiophene 1,1-dioxide. With a topological polar surface area (TPSA) of 46.5 Ų, 3-(Isothiocyanatomethyl)tetrahydrothiophene 1,1-dioxide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(Isothiocyanatomethyl)tetrahydrothiophene 1,1-dioxide 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-(Isothiocyanatomethyl)tetrahydrothiophene 1,1-dioxide?
The CAS number of 3-(Isothiocyanatomethyl)tetrahydrothiophene 1,1-dioxide is 85109-45-1.
What is the molecular formula of 3-(Isothiocyanatomethyl)tetrahydrothiophene 1,1-dioxide?
The molecular formula of 3-(Isothiocyanatomethyl)tetrahydrothiophene 1,1-dioxide is C6H9NO2S2.
What is the molecular weight of 3-(Isothiocyanatomethyl)tetrahydrothiophene 1,1-dioxide?
The molecular weight of 3-(Isothiocyanatomethyl)tetrahydrothiophene 1,1-dioxide is 191.01 g/mol.
Where can I buy 3-(Isothiocyanatomethyl)tetrahydrothiophene 1,1-dioxide?
You can request a quote for 3-(Isothiocyanatomethyl)tetrahydrothiophene 1,1-dioxide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Isothiocyanatomethyl)tetrahydrothiophene 1,1-dioxide?
Yes, KEHONG BIO provides custom synthesis services for 3-(Isothiocyanatomethyl)tetrahydrothiophene 1,1-dioxide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.