4-Isothiocyanato-1,2-dimethoxybenzene
TL;DR: 4-Isothiocyanato-1,2-dimethoxybenzene (CAS 33904-04-0) is a chemical compound with molecular formula C9H9NO2S and molecular weight 195.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-isothiocyanato-1,2-dimethoxybenzene
Also Known As: 3,4-Dimethoxyphenyl isothiocyanate, 4-Isothiocyanato-1,2-dimethoxybenzene, 3,4-dimethoxyphenylisothiocyanate, LHPZZVZPOZPDDB-UHFFFAOYSA-, 3,4 dimethoxyphenylisothiocyanate
| Molecular Formula | C9H9NO2S |
|---|---|
| Molecular Weight | 195.04 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 62.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 195.0354 |
| Heavy Atoms | 13 |
| Complexity | 204.0 |
Chemical Identifiers
| CAS Number | 33904-04-0 |
|---|---|
| SMILES | COC1=C(C=C(C=C1)N=C=S)OC |
| InChIKey | LHPZZVZPOZPDDB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Isothiocyanato-1,2-dimethoxybenzene (CAS 33904-04-0), with molecular formula C9H9NO2S and molecular weight 195.04 g/mol. IUPAC: 4-isothiocyanato-1,2-dimethoxybenzene.
Chemical Property Profile of 4-Isothiocyanato-1,2-dimethoxybenzene
Property Insights of 4-Isothiocyanato-1,2-dimethoxybenzene
The XLogP value of 3.5 indicates that 4-Isothiocyanato-1,2-dimethoxybenzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 62.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Isothiocyanato-1,2-dimethoxybenzene. Following Lipinski's Rule of Five, 4-Isothiocyanato-1,2-dimethoxybenzene 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 4-Isothiocyanato-1,2-dimethoxybenzene?
The CAS number of 4-Isothiocyanato-1,2-dimethoxybenzene is 33904-04-0.
What is the molecular formula of 4-Isothiocyanato-1,2-dimethoxybenzene?
The molecular formula of 4-Isothiocyanato-1,2-dimethoxybenzene is C9H9NO2S.
What is the molecular weight of 4-Isothiocyanato-1,2-dimethoxybenzene?
The molecular weight of 4-Isothiocyanato-1,2-dimethoxybenzene is 195.04 g/mol.
Where can I buy 4-Isothiocyanato-1,2-dimethoxybenzene?
You can request a quote for 4-Isothiocyanato-1,2-dimethoxybenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Isothiocyanato-1,2-dimethoxybenzene?
Yes, KEHONG BIO provides custom synthesis services for 4-Isothiocyanato-1,2-dimethoxybenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.