Butyl 4-isothiocyanatobenzoate
TL;DR: Butyl 4-isothiocyanatobenzoate (CAS 698992-36-8) is a chemical compound with molecular formula C12H13NO2S and molecular weight 235.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butyl 4-isothiocyanatobenzoate
Also Known As: butyl 4-isothiocyanatobenzoate, butyl-4-isothiocyanatobenzoate, 4-isothiocyanato-benzoic acid butyl ester
| Molecular Formula | C12H13NO2S |
|---|---|
| Molecular Weight | 235.07 g/mol |
| LogP | 3.3778 |
| Topological Polar Surface Area | 38.66 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 235.0667 |
| Heavy Atoms | 16 |
| Complexity | 393.9847 |
Chemical Identifiers
| CAS Number | 698992-36-8 |
|---|---|
| SMILES | CCCCOC(=O)C1=CC=C(C=C1)N=C=S |
Product Overview
Butyl 4-isothiocyanatobenzoate (CAS 698992-36-8), with molecular formula C12H13NO2S and molecular weight 235.07 g/mol. IUPAC: butyl 4-isothiocyanatobenzoate.
Chemical Property Profile of Butyl 4-isothiocyanatobenzoate
Property Insights of Butyl 4-isothiocyanatobenzoate
The XLogP value of 3.3778 indicates that Butyl 4-isothiocyanatobenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 38.66 Ų, Butyl 4-isothiocyanatobenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butyl 4-isothiocyanatobenzoate has 0 hydrogen bond donor(s) and 4 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 Butyl 4-isothiocyanatobenzoate?
The CAS number of Butyl 4-isothiocyanatobenzoate is 698992-36-8.
What is the molecular formula of Butyl 4-isothiocyanatobenzoate?
The molecular formula of Butyl 4-isothiocyanatobenzoate is C12H13NO2S.
What is the molecular weight of Butyl 4-isothiocyanatobenzoate?
The molecular weight of Butyl 4-isothiocyanatobenzoate is 235.07 g/mol.
Where can I buy Butyl 4-isothiocyanatobenzoate?
You can request a quote for Butyl 4-isothiocyanatobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butyl 4-isothiocyanatobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Butyl 4-isothiocyanatobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.