S-benzyl tert-butylthiocarbamate
TL;DR: S-benzyl tert-butylthiocarbamate (CAS 1022231-37-3) is a chemical compound with molecular formula C12H17NOS and molecular weight 223.10309 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
S-benzyl N-tert-butylcarbamothioate
Also Known As: S-benzyl tert-butylthiocarbamate, S-benzyl N-tert-butylcarbamothioate, 1-benzylsulfanyl-N-tert-butyl-formamide
Technical Specifications
| Molecular Formula | C12H17NOS |
| Molecular Weight | 223.10309 g/mol |
| XLogP | 3.0 |
| Topological Polar Surface Area (TPSA) | 54.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 223.10309 Da |
| Heavy Atoms | 15 |
| Complexity | 204.0 |
| SMILES | CC(C)(C)NC(=O)SCC1=CC=CC=C1 |
| InChIKey | VZAVVPLYFIIDNJ-UHFFFAOYSA-N |
Chemical Property Profile of S-benzyl tert-butylthiocarbamate
Property Insights of S-benzyl tert-butylthiocarbamate
The XLogP value of 3.0 indicates that S-benzyl tert-butylthiocarbamate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 54.4 Ų, S-benzyl tert-butylthiocarbamate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, S-benzyl tert-butylthiocarbamate has 1 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of S-benzyl tert-butylthiocarbamate?
The CAS number of S-benzyl tert-butylthiocarbamate is 1022231-37-3.
What is the molecular formula of S-benzyl tert-butylthiocarbamate?
The molecular formula of S-benzyl tert-butylthiocarbamate is C12H17NOS.
What is the molecular weight of S-benzyl tert-butylthiocarbamate?
The molecular weight of S-benzyl tert-butylthiocarbamate is 223.10309 g/mol.
Where can I buy S-benzyl tert-butylthiocarbamate?
You can request a quote for S-benzyl tert-butylthiocarbamate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for S-benzyl tert-butylthiocarbamate?
Yes, CoreyChem provides custom synthesis services for S-benzyl tert-butylthiocarbamate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.