4-Tert-butylbenzoyl isothiocyanate
TL;DR: 4-Tert-butylbenzoyl isothiocyanate (CAS 680214-97-5) is a chemical compound with molecular formula C12H13NOS and molecular weight 219.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-tert-butylbenzoyl isothiocyanate
Also Known As: 4-tert-butylbenzoyl isothiocyanate, 4-t-butylbenzoyl isothiocyanate, 4-tert-butylbenzoylisothiocyanate, 4-(tert-Butyl)benzoyl isothiocyanate, 4-(tert-butyl)-benzoyl isothiocyanate
| Molecular Formula | C12H13NOS |
|---|---|
| Molecular Weight | 219.07 g/mol |
| LogP | 3.2271 |
| Topological Polar Surface Area | 29.43 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 219.0718 |
| Heavy Atoms | 15 |
| Complexity | 408.2434 |
Chemical Identifiers
| CAS Number | 680214-97-5 |
|---|---|
| SMILES | CC(C)(C)C1=CC=C(C=C1)C(=O)N=C=S |
Product Overview
4-Tert-butylbenzoyl isothiocyanate (CAS 680214-97-5), with molecular formula C12H13NOS and molecular weight 219.07 g/mol. IUPAC: 4-tert-butylbenzoyl isothiocyanate.
Chemical Property Profile of 4-Tert-butylbenzoyl isothiocyanate
Property Insights of 4-Tert-butylbenzoyl isothiocyanate
The XLogP value of 3.2271 indicates that 4-Tert-butylbenzoyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 29.43 Ų, 4-Tert-butylbenzoyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Tert-butylbenzoyl 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 4-Tert-butylbenzoyl isothiocyanate?
The CAS number of 4-Tert-butylbenzoyl isothiocyanate is 680214-97-5.
What is the molecular formula of 4-Tert-butylbenzoyl isothiocyanate?
The molecular formula of 4-Tert-butylbenzoyl isothiocyanate is C12H13NOS.
What is the molecular weight of 4-Tert-butylbenzoyl isothiocyanate?
The molecular weight of 4-Tert-butylbenzoyl isothiocyanate is 219.07 g/mol.
Where can I buy 4-Tert-butylbenzoyl isothiocyanate?
You can request a quote for 4-Tert-butylbenzoyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Tert-butylbenzoyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-Tert-butylbenzoyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.