tert-Butyl isothiocyanate
TL;DR: tert-Butyl isothiocyanate (CAS 590-42-1) is a chemical compound with molecular formula C5H9NS and molecular weight 115.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-isothiocyanato-2-methylpropane
Also Known As: tert-Butyl isothiocyanate, 2-Isothiocyanato-2-methylpropane, t-Butyl isothiocyanate, tert-butylisothiocyanate, Propane, 2-isothiocyanato-2-methyl-
| Molecular Formula | C5H9NS |
|---|---|
| Molecular Weight | 115.05 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 115.04557 |
| Heavy Atoms | 7 |
| Complexity | 95.0 |
Chemical Identifiers
| CAS Number | 590-42-1 |
|---|---|
| SMILES | CC(C)(C)N=C=S |
| InChIKey | ZFWFRTVIIMTOLY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 14 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
tert-Butyl isothiocyanate (CAS 590-42-1), with molecular formula C5H9NS and molecular weight 115.05 g/mol. IUPAC: 2-isothiocyanato-2-methylpropane.
Chemical Property Profile of tert-Butyl isothiocyanate
Property Insights of tert-Butyl isothiocyanate
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for tert-Butyl isothiocyanate. With a topological polar surface area (TPSA) of 44.5 Ų, tert-Butyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, tert-Butyl isothiocyanate 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 tert-Butyl isothiocyanate?
The CAS number of tert-Butyl isothiocyanate is 590-42-1.
What is the molecular formula of tert-Butyl isothiocyanate?
The molecular formula of tert-Butyl isothiocyanate is C5H9NS.
What is the molecular weight of tert-Butyl isothiocyanate?
The molecular weight of tert-Butyl isothiocyanate is 115.05 g/mol.
Where can I buy tert-Butyl isothiocyanate?
You can request a quote for tert-Butyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for tert-Butyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for tert-Butyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.