RefChem:333531
TL;DR: RefChem:333531 (CAS 90619-17-3) is a chemical compound with molecular formula C16H19NO4S2 and molecular weight 353.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
O-(3-methylbutyl) [2-oxo-2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]sulfanylmethanethioate
Also Known As: Carbonodithioic acid, S-(2-(2,3-dihydro-3-oxo-4H-1,4-benzoxazin-4-yl)-2-oxoethyl) O-(3-methylbutyl) ester, O-(3-methylbutyl)[2-oxo-2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]sulfanylmethanethioate, O-(3-methylbutyl) [2-oxo-2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]sulfanylmethanethioate, 10-[2-(3-methylbutoxycarbothioylsulfanyl)acetyl]-7-oxa-10-azabicyclo[4.4.0]deca-1,3,5-trien-9-one, O-(3-methylbutyl) S-[2-oxo-2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)ethyl] carbonodithioate
| Molecular Formula | C16H19NO4S2 |
|---|---|
| Molecular Weight | 353.08 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 113.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 353.07556 |
| Heavy Atoms | 23 |
| Complexity | 455.0 |
Chemical Identifiers
| CAS Number | 90619-17-3 |
|---|---|
| SMILES | CC(C)CCOC(=S)SCC(=O)N1C(=O)COC2=CC=CC=C21 |
| InChIKey | JXEYFWZIYNTERZ-UHFFFAOYSA-N |
Product Overview
RefChem:333531 (CAS 90619-17-3), with molecular formula C16H19NO4S2 and molecular weight 353.08 g/mol. IUPAC: O-(3-methylbutyl) [2-oxo-2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]sulfanylmethanethioate.
Chemical Property Profile of RefChem:333531
Property Insights of RefChem:333531
The XLogP value of 4.0 indicates that RefChem:333531 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 113.0 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:333531. Following Lipinski's Rule of Five, RefChem:333531 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 RefChem:333531?
The CAS number of RefChem:333531 is 90619-17-3.
What is the molecular formula of RefChem:333531?
The molecular formula of RefChem:333531 is C16H19NO4S2.
What is the molecular weight of RefChem:333531?
The molecular weight of RefChem:333531 is 353.08 g/mol.
Where can I buy RefChem:333531?
You can request a quote for RefChem:333531 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:333531?
Yes, KEHONG BIO provides custom synthesis services for RefChem:333531 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.