3-Oxo-2-phenylbutyl dimethylcarbamodithioate
TL;DR: 3-Oxo-2-phenylbutyl dimethylcarbamodithioate (CAS 37440-33-8) is a chemical compound with molecular formula C13H17NOS2 and molecular weight 267.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3-oxo-2-phenylbutyl) N,N-dimethylcarbamodithioate
Also Known As: 3-Oxo-2-phenylbutyl dimethylcarbamodithioate, (3-oxo-2-phenylbutyl) N,N-dimethylcarbamodithioate, Carbamodithioic acid, dimethyl-, 3-oxo-2-phenylbutyl ester, RefChem:1068416, BRN 2121882
| Molecular Formula | C13H17NOS2 |
|---|---|
| Molecular Weight | 267.08 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 77.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 267.07516 |
| Heavy Atoms | 17 |
| Complexity | 273.0 |
Chemical Identifiers
| CAS Number | 37440-33-8 |
|---|---|
| SMILES | CC(=O)C(CSC(=S)N(C)C)C1=CC=CC=C1 |
| InChIKey | VOSKYFMOECEZHZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Oxo-2-phenylbutyl dimethylcarbamodithioate (CAS 37440-33-8), with molecular formula C13H17NOS2 and molecular weight 267.08 g/mol. IUPAC: (3-oxo-2-phenylbutyl) N,N-dimethylcarbamodithioate.
Chemical Property Profile of 3-Oxo-2-phenylbutyl dimethylcarbamodithioate
Property Insights of 3-Oxo-2-phenylbutyl dimethylcarbamodithioate
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Oxo-2-phenylbutyl dimethylcarbamodithioate. The TPSA of 77.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Oxo-2-phenylbutyl dimethylcarbamodithioate. Following Lipinski's Rule of Five, 3-Oxo-2-phenylbutyl dimethylcarbamodithioate has 0 hydrogen bond donor(s) and 3 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-Oxo-2-phenylbutyl dimethylcarbamodithioate?
The CAS number of 3-Oxo-2-phenylbutyl dimethylcarbamodithioate is 37440-33-8.
What is the molecular formula of 3-Oxo-2-phenylbutyl dimethylcarbamodithioate?
The molecular formula of 3-Oxo-2-phenylbutyl dimethylcarbamodithioate is C13H17NOS2.
What is the molecular weight of 3-Oxo-2-phenylbutyl dimethylcarbamodithioate?
The molecular weight of 3-Oxo-2-phenylbutyl dimethylcarbamodithioate is 267.08 g/mol.
Where can I buy 3-Oxo-2-phenylbutyl dimethylcarbamodithioate?
You can request a quote for 3-Oxo-2-phenylbutyl dimethylcarbamodithioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Oxo-2-phenylbutyl dimethylcarbamodithioate?
Yes, KEHONG BIO provides custom synthesis services for 3-Oxo-2-phenylbutyl dimethylcarbamodithioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.