1,3-Dithiane, urea deriv.
TL;DR: 1,3-Dithiane, urea deriv. (CAS 60285-33-8) is a chemical compound with molecular formula C8H14ClN3O6S2 and molecular weight 347.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(2-chloroethyl)-3-(2-methyl-1,1,3,3-tetraoxo-1,3-dithian-5-yl)-1-nitrosourea
Also Known As: 1, urea deriv., 1,3-Dithiane, urea deriv., 1,3-Dithiane, urea deriv. (9CI), trans-1-(2-Chloroethyl)-3-(2-methyl-m-dithian-5-yl)-1-nitrosourea S,S,S',S'-tetraoxide, 1-(2-chloroethyl)-3-(2-methyl-1,1,3,3-tetraoxo-1,3-dithian-5
| Molecular Formula | C8H14ClN3O6S2 |
|---|---|
| Molecular Weight | 347.00 g/mol |
| LogP | -0.5 |
| Topological Polar Surface Area | 147.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 347.00125 |
| Heavy Atoms | 20 |
| Complexity | 542.0 |
Chemical Identifiers
| CAS Number | 60285-33-8 |
|---|---|
| SMILES | CC1S(=O)(=O)CC(CS1(=O)=O)NC(=O)N(CCCl)N=O |
| InChIKey | YXUZPTFACYZZBL-UHFFFAOYSA-N |
Product Overview
1,3-Dithiane, urea deriv. (CAS 60285-33-8), with molecular formula C8H14ClN3O6S2 and molecular weight 347.00 g/mol. IUPAC: 1-(2-chloroethyl)-3-(2-methyl-1,1,3,3-tetraoxo-1,3-dithian-5-yl)-1-nitrosourea.
Chemical Property Profile of 1,3-Dithiane, urea deriv.
Property Insights of 1,3-Dithiane, urea deriv.
The XLogP value of -0.5 indicates that 1,3-Dithiane, urea deriv. is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 147.0 Ų indicates high polarity, suggesting 1,3-Dithiane, urea deriv. may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 1,3-Dithiane, urea deriv. has 1 hydrogen bond donor(s) and 7 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 1,3-Dithiane, urea deriv.?
The CAS number of 1,3-Dithiane, urea deriv. is 60285-33-8.
What is the molecular formula of 1,3-Dithiane, urea deriv.?
The molecular formula of 1,3-Dithiane, urea deriv. is C8H14ClN3O6S2.
What is the molecular weight of 1,3-Dithiane, urea deriv.?
The molecular weight of 1,3-Dithiane, urea deriv. is 347.00 g/mol.
Where can I buy 1,3-Dithiane, urea deriv.?
You can request a quote for 1,3-Dithiane, urea deriv. directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Dithiane, urea deriv.?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Dithiane, urea deriv. and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.