SMITE
TL;DR: SMITE (CAS 3761-60-2) is a chemical compound with molecular formula C18H29ClO5S and molecular weight 392.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-[1-(4-tert-butylphenoxy)propan-2-yloxy]propan-2-yl 2-chloroethyl sulfite
Also Known As: SMITE, PPPS, 2-Chloroethyl 2-(2-(4-(1,1-dimethylethyl)phenoxy)-1-methylethoxy)-1-methylethyl sulfuroate, 1-[1-(4-tert-butylphenoxy)propan-2-yloxy]propan-2-yl 2-chloroethyl sulfite, 1-{[1-(4-TERT-BUTYLPHENOXY)PROPAN-2-YL]OXY}PROPAN-2-YL 2-CHLOROETHYL SULFITE
| Molecular Formula | C18H29ClO5S |
|---|---|
| Molecular Weight | 392.14 g/mol |
| LogP | 4.8 |
| Topological Polar Surface Area | 73.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 12 |
| Exact Mass | 392.14243 |
| Heavy Atoms | 25 |
| Complexity | 380.0 |
Chemical Identifiers
| CAS Number | 3761-60-2 |
|---|---|
| SMILES | CC(COC1=CC=C(C=C1)C(C)(C)C)OCC(C)OS(=O)OCCCl |
| InChIKey | RNLHIRMFNJWZSE-UHFFFAOYSA-N |
Product Overview
SMITE (CAS 3761-60-2), with molecular formula C18H29ClO5S and molecular weight 392.14 g/mol. IUPAC: 1-[1-(4-tert-butylphenoxy)propan-2-yloxy]propan-2-yl 2-chloroethyl sulfite.
Chemical Property Profile of SMITE
Property Insights of SMITE
The XLogP value of 4.8 indicates that SMITE is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 73.2 Ų falls within the moderate polarity range, balancing permeability and solubility for SMITE. Following Lipinski's Rule of Five, SMITE has 0 hydrogen bond donor(s) and 6 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 SMITE?
The CAS number of SMITE is 3761-60-2.
What is the molecular formula of SMITE?
The molecular formula of SMITE is C18H29ClO5S.
What is the molecular weight of SMITE?
The molecular weight of SMITE is 392.14 g/mol.
Where can I buy SMITE?
You can request a quote for SMITE directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for SMITE?
Yes, KEHONG BIO provides custom synthesis services for SMITE and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.