Carbamodithioic acid, (4,4-dimethyl-1,3-dioxopentyl)-, phenylmethyl ester
TL;DR: Carbamodithioic acid, (4,4-dimethyl-1,3-dioxopentyl)-, phenylmethyl ester (CAS 178408-12-3) is a chemical compound with molecular formula C15H19NO2S2 and molecular weight 309.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzyl N-(4,4-dimethyl-3-oxopentanoyl)carbamodithioate
Also Known As: tert-Butyl ester of N-para-benzyldithioformylmalonamide, Carbamodithioic acid, (4,4-dimethyl-1,3-dioxopentyl)-, phenylmethyl ester, Phenylmethyl (4,4-dimethyl-1,3-dioxopentyl)carbamodithioate, benzyl N-(4,4-dimethyl-3-oxopentanoyl)carbamodithioate, Benzyl (4,4-dimethyl-3-oxopentanoyl)carbamodithioate
| Molecular Formula | C15H19NO2S2 |
|---|---|
| Molecular Weight | 309.09 g/mol |
| LogP | 3.3262 |
| Topological Polar Surface Area | 46.17 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 309.08572 |
| Heavy Atoms | 20 |
| Complexity | 492.34503 |
Chemical Identifiers
| CAS Number | 178408-12-3 |
|---|---|
| SMILES | CC(C)(C)C(=O)CC(=O)NC(=S)SCC1=CC=CC=C1 |
Product Overview
Carbamodithioic acid, (4,4-dimethyl-1,3-dioxopentyl)-, phenylmethyl ester (CAS 178408-12-3), with molecular formula C15H19NO2S2 and molecular weight 309.09 g/mol. IUPAC: benzyl N-(4,4-dimethyl-3-oxopentanoyl)carbamodithioate.
Chemical Property Profile of Carbamodithioic acid, (4,4-dimethyl-1,3-dioxopentyl)-, phenylmethyl ester
Property Insights of Carbamodithioic acid, (4,4-dimethyl-1,3-dioxopentyl)-, phenylmethyl ester
The XLogP value of 3.3262 indicates that Carbamodithioic acid, (4,4-dimethyl-1,3-dioxopentyl)-, phenylmethyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 46.17 Ų, Carbamodithioic acid, (4,4-dimethyl-1,3-dioxopentyl)-, phenylmethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Carbamodithioic acid, (4,4-dimethyl-1,3-dioxopentyl)-, phenylmethyl ester has 1 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 Carbamodithioic acid, (4,4-dimethyl-1,3-dioxopentyl)-, phenylmethyl ester?
The CAS number of Carbamodithioic acid, (4,4-dimethyl-1,3-dioxopentyl)-, phenylmethyl ester is 178408-12-3.
What is the molecular formula of Carbamodithioic acid, (4,4-dimethyl-1,3-dioxopentyl)-, phenylmethyl ester?
The molecular formula of Carbamodithioic acid, (4,4-dimethyl-1,3-dioxopentyl)-, phenylmethyl ester is C15H19NO2S2.
What is the molecular weight of Carbamodithioic acid, (4,4-dimethyl-1,3-dioxopentyl)-, phenylmethyl ester?
The molecular weight of Carbamodithioic acid, (4,4-dimethyl-1,3-dioxopentyl)-, phenylmethyl ester is 309.09 g/mol.
Where can I buy Carbamodithioic acid, (4,4-dimethyl-1,3-dioxopentyl)-, phenylmethyl ester?
You can request a quote for Carbamodithioic acid, (4,4-dimethyl-1,3-dioxopentyl)-, phenylmethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Carbamodithioic acid, (4,4-dimethyl-1,3-dioxopentyl)-, phenylmethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Carbamodithioic acid, (4,4-dimethyl-1,3-dioxopentyl)-, phenylmethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.