1-Isothiocyanato-4-(pentylsulfonyl)benzene
TL;DR: 1-Isothiocyanato-4-(pentylsulfonyl)benzene (CAS 15879-04-6) is a chemical compound with molecular formula C12H15NO2S2 and molecular weight 269.0544 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-isothiocyanato-4-pentylsulfonylbenzene
Also Known As: 1-isothiocyanato-4-pentylsulfonylbenzene, 1-isothiocyanato-4-pentylsulfonyl-benzene, 1-ISOTHIOCYANATO-4-(PENTYLSULFONYL)BENZENE
Technical Specifications
| Molecular Formula | C12H15NO2S2 |
| Molecular Weight | 269.0544 g/mol |
| XLogP | 4.4 |
| Topological Polar Surface Area (TPSA) | 87.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 269.0544 Da |
| Heavy Atoms | 17 |
| Complexity | 358.0 |
| SMILES | CCCCCS(=O)(=O)C1=CC=C(C=C1)N=C=S |
| InChIKey | NQBZGCFURZGTBT-UHFFFAOYSA-N |
Chemical Property Profile of 1-Isothiocyanato-4-(pentylsulfonyl)benzene
Property Insights of 1-Isothiocyanato-4-(pentylsulfonyl)benzene
The XLogP value of 4.4 indicates that 1-Isothiocyanato-4-(pentylsulfonyl)benzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 87.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-Isothiocyanato-4-(pentylsulfonyl)benzene. Following Lipinski's Rule of Five, 1-Isothiocyanato-4-(pentylsulfonyl)benzene 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
What is the CAS number of 1-Isothiocyanato-4-(pentylsulfonyl)benzene?
The CAS number of 1-Isothiocyanato-4-(pentylsulfonyl)benzene is 15879-04-6.
What is the molecular formula of 1-Isothiocyanato-4-(pentylsulfonyl)benzene?
The molecular formula of 1-Isothiocyanato-4-(pentylsulfonyl)benzene is C12H15NO2S2.
What is the molecular weight of 1-Isothiocyanato-4-(pentylsulfonyl)benzene?
The molecular weight of 1-Isothiocyanato-4-(pentylsulfonyl)benzene is 269.0544 g/mol.
Where can I buy 1-Isothiocyanato-4-(pentylsulfonyl)benzene?
You can request a quote for 1-Isothiocyanato-4-(pentylsulfonyl)benzene directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1-Isothiocyanato-4-(pentylsulfonyl)benzene?
Yes, CoreyChem provides custom synthesis services for 1-Isothiocyanato-4-(pentylsulfonyl)benzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.