Methyl tert-butylthiocarbamate
TL;DR: Methyl tert-butylthiocarbamate (CAS 100367-95-1) is a chemical compound with molecular formula C6H13NOS and molecular weight 147.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-methyl N-tert-butylcarbamothioate
Also Known As: Methyl tert-butylthiocarbamate, N-(tert-butyl)methylthiocarboxamide, S-methyl N-tert-butylcarbamothioate, 1-methylsulfanyl-N-tert-butyl-formamide
| Molecular Formula | C6H13NOS |
|---|---|
| Molecular Weight | 147.07 g/mol |
| LogP | 1.8575 |
| Topological Polar Surface Area | 29.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 147.0718 |
| Heavy Atoms | 9 |
| Complexity | 106.115715 |
Chemical Identifiers
| CAS Number | 100367-95-1 |
|---|---|
| SMILES | CC(C)(C)NC(=O)SC |
Product Overview
Methyl tert-butylthiocarbamate (CAS 100367-95-1), with molecular formula C6H13NOS and molecular weight 147.07 g/mol. IUPAC: S-methyl N-tert-butylcarbamothioate.
Chemical Property Profile of Methyl tert-butylthiocarbamate
Property Insights of Methyl tert-butylthiocarbamate
The XLogP value of 1.8575 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl tert-butylthiocarbamate. With a topological polar surface area (TPSA) of 29.1 Ų, Methyl tert-butylthiocarbamate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 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
Frequently Asked Questions
What is the CAS number of Methyl tert-butylthiocarbamate?
The CAS number of Methyl tert-butylthiocarbamate is 100367-95-1.
What is the molecular formula of Methyl tert-butylthiocarbamate?
The molecular formula of Methyl tert-butylthiocarbamate is C6H13NOS.
What is the molecular weight of Methyl tert-butylthiocarbamate?
The molecular weight of Methyl tert-butylthiocarbamate is 147.07 g/mol.
Where can I buy Methyl tert-butylthiocarbamate?
You can request a quote for Methyl tert-butylthiocarbamate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl tert-butylthiocarbamate?
Yes, KEHONG BIO provides custom synthesis services for Methyl tert-butylthiocarbamate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.