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1-[(Benzylsulfanyl)methyl]-4-nitrobenzene
TL;DR: 1-[(Benzylsulfanyl)methyl]-4-nitrobenzene (CAS 3042-57-7) is a chemical compound with molecular formula C14H13NO2S and molecular weight 259.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(benzylsulfanylmethyl)-4-nitrobenzene
Also Known As: 1-[(benzylsulfanyl)methyl]-4-nitrobenzene, 4-Nitrobenzylbenzyl sulfide, benzyl 4-nitrobenzyl sulfide, NCIOpen2_007021, 1-(benzylsulfanylmethyl)-4-nitrobenzene
| Molecular Formula | C14H13NO2S |
|---|---|
| Molecular Weight | 259.07 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 71.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 259.0667 |
| Heavy Atoms | 18 |
| Complexity | 253.0 |
Chemical Identifiers
| CAS Number | 3042-57-7 |
|---|---|
| SMILES | C1=CC=C(C=C1)CSCC2=CC=C(C=C2)[N+](=O)[O-] |
| InChIKey | ZNXCGGYOTWSEAE-UHFFFAOYSA-N |
Product Overview
1-[(Benzylsulfanyl)methyl]-4-nitrobenzene (CAS 3042-57-7), with molecular formula C14H13NO2S and molecular weight 259.07 g/mol. IUPAC: 1-(benzylsulfanylmethyl)-4-nitrobenzene.
Chemical Property Profile of 1-[(Benzylsulfanyl)methyl]-4-nitrobenzene
Property Insights of 1-[(Benzylsulfanyl)methyl]-4-nitrobenzene
The XLogP value of 4.1 indicates that 1-[(Benzylsulfanyl)methyl]-4-nitrobenzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 71.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-[(Benzylsulfanyl)methyl]-4-nitrobenzene. Following Lipinski's Rule of Five, 1-[(Benzylsulfanyl)methyl]-4-nitrobenzene has 0 hydrogen bond donor(s) and 3 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 1-[(Benzylsulfanyl)methyl]-4-nitrobenzene?
The CAS number of 1-[(Benzylsulfanyl)methyl]-4-nitrobenzene is 3042-57-7.
What is the molecular formula of 1-[(Benzylsulfanyl)methyl]-4-nitrobenzene?
The molecular formula of 1-[(Benzylsulfanyl)methyl]-4-nitrobenzene is C14H13NO2S.
What is the molecular weight of 1-[(Benzylsulfanyl)methyl]-4-nitrobenzene?
The molecular weight of 1-[(Benzylsulfanyl)methyl]-4-nitrobenzene is 259.07 g/mol.
Where can I buy 1-[(Benzylsulfanyl)methyl]-4-nitrobenzene?
You can request a quote for 1-[(Benzylsulfanyl)methyl]-4-nitrobenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-[(Benzylsulfanyl)methyl]-4-nitrobenzene?
Yes, KEHONG BIO provides custom synthesis services for 1-[(Benzylsulfanyl)methyl]-4-nitrobenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.