ISOTHIOCYANIC ACID, s-PHENENYL ESTER
TL;DR: ISOTHIOCYANIC ACID, s-PHENENYL ESTER (CAS 101670-67-1) is a chemical compound with molecular formula C9H3N3S3 and molecular weight 248.94891 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1,3,5-triisothiocyanatobenzene
Also Known As: 1,3,5-Triisothiocyanatobenzene, ISOTHIOCYANIC ACID, s-PHENENYL ESTER, Isothiocyanic acid, s-phenenyl triester, 1,3,5-Trithioisocyanobenzene, Benzene,1,3,5-triisothiocyanato-
Application Areas
Top 5 of 2 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C9H3N3S3 |
| Molecular Weight | 248.94891 g/mol |
| XLogP | 6.1 |
| Topological Polar Surface Area (TPSA) | 133.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 248.94891 Da |
| Heavy Atoms | 15 |
| Complexity | 294.0 |
| SMILES | C1=C(C=C(C=C1N=C=S)N=C=S)N=C=S |
| InChIKey | LLJPDGVAIMDGFS-UHFFFAOYSA-N |
Chemical Property Profile of ISOTHIOCYANIC ACID, s-PHENENYL ESTER
Property Insights of ISOTHIOCYANIC ACID, s-PHENENYL ESTER
The XLogP value of 6.1 indicates that ISOTHIOCYANIC ACID, s-PHENENYL ESTER is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 133.0 Ų falls within the moderate polarity range, balancing permeability and solubility for ISOTHIOCYANIC ACID, s-PHENENYL ESTER. Following Lipinski's Rule of Five, ISOTHIOCYANIC ACID, s-PHENENYL ESTER has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of ISOTHIOCYANIC ACID, s-PHENENYL ESTER?
The CAS number of ISOTHIOCYANIC ACID, s-PHENENYL ESTER is 101670-67-1.
What is the molecular formula of ISOTHIOCYANIC ACID, s-PHENENYL ESTER?
The molecular formula of ISOTHIOCYANIC ACID, s-PHENENYL ESTER is C9H3N3S3.
What is the molecular weight of ISOTHIOCYANIC ACID, s-PHENENYL ESTER?
The molecular weight of ISOTHIOCYANIC ACID, s-PHENENYL ESTER is 248.94891 g/mol.
Where can I buy ISOTHIOCYANIC ACID, s-PHENENYL ESTER?
You can request a quote for ISOTHIOCYANIC ACID, s-PHENENYL ESTER directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for ISOTHIOCYANIC ACID, s-PHENENYL ESTER?
Yes, CoreyChem provides custom synthesis services for ISOTHIOCYANIC ACID, s-PHENENYL ESTER and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.