Benzenecarbothioic acid, 4-(1,1-dimethylethyl)-s-(methyl-d3) ester
TL;DR: Benzenecarbothioic acid, 4-(1,1-dimethylethyl)-s-(methyl-d3) ester (CAS 82505-06-4) is a chemical compound with molecular formula C12H16OS and molecular weight 211.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-(trideuteriomethyl) 4-tert-butylbenzenecarbothioate
Also Known As: S-methyl 4-tert-butylbenzenecarbothioate, METHYLSULFANYL-(4-TERT-BUTYLPHENYL)METHANONE, Benzenecarbothioic acid, 4-(1,1-dimethylethyl)-s-(methyl-d3) ester, S-(trideuteriomethyl) 4-tert-butylbenzenecarbothioate, S-(~2~H_3_)Methyl 4-tert-butylbenzene-1-carbothioate
| Molecular Formula | C12H16OS |
|---|---|
| Molecular Weight | 211.11 g/mol |
| LogP | 4.7 |
| Topological Polar Surface Area | 42.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 211.11102 |
| Heavy Atoms | 14 |
| Complexity | 197.0 |
Chemical Identifiers
| CAS Number | 82505-06-4 |
|---|---|
| SMILES | [2H]C([2H])([2H])SC(=O)C1=CC=C(C=C1)C(C)(C)C |
| InChIKey | XDPPGGSEBMDYLC-GKOSEXJESA-N |
Product Overview
Benzenecarbothioic acid, 4-(1,1-dimethylethyl)-s-(methyl-d3) ester (CAS 82505-06-4), with molecular formula C12H16OS and molecular weight 211.11 g/mol. IUPAC: S-(trideuteriomethyl) 4-tert-butylbenzenecarbothioate.
Chemical Property Profile of Benzenecarbothioic acid, 4-(1,1-dimethylethyl)-s-(methyl-d3) ester
Property Insights of Benzenecarbothioic acid, 4-(1,1-dimethylethyl)-s-(methyl-d3) ester
The XLogP value of 4.7 indicates that Benzenecarbothioic acid, 4-(1,1-dimethylethyl)-s-(methyl-d3) ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 42.4 Ų, Benzenecarbothioic acid, 4-(1,1-dimethylethyl)-s-(methyl-d3) ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzenecarbothioic acid, 4-(1,1-dimethylethyl)-s-(methyl-d3) ester has 0 hydrogen bond donor(s) and 2 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 Benzenecarbothioic acid, 4-(1,1-dimethylethyl)-s-(methyl-d3) ester?
The CAS number of Benzenecarbothioic acid, 4-(1,1-dimethylethyl)-s-(methyl-d3) ester is 82505-06-4.
What is the molecular formula of Benzenecarbothioic acid, 4-(1,1-dimethylethyl)-s-(methyl-d3) ester?
The molecular formula of Benzenecarbothioic acid, 4-(1,1-dimethylethyl)-s-(methyl-d3) ester is C12H16OS.
What is the molecular weight of Benzenecarbothioic acid, 4-(1,1-dimethylethyl)-s-(methyl-d3) ester?
The molecular weight of Benzenecarbothioic acid, 4-(1,1-dimethylethyl)-s-(methyl-d3) ester is 211.11 g/mol.
Where can I buy Benzenecarbothioic acid, 4-(1,1-dimethylethyl)-s-(methyl-d3) ester?
You can request a quote for Benzenecarbothioic acid, 4-(1,1-dimethylethyl)-s-(methyl-d3) ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzenecarbothioic acid, 4-(1,1-dimethylethyl)-s-(methyl-d3) ester?
Yes, KEHONG BIO provides custom synthesis services for Benzenecarbothioic acid, 4-(1,1-dimethylethyl)-s-(methyl-d3) ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.