Ethanethiol, 2-benzylamino-, hydrogen sulfate (ester)
TL;DR: Ethanethiol, 2-benzylamino-, hydrogen sulfate (ester) (CAS 949-96-2) is a chemical compound with molecular formula C9H13NO3S2 and molecular weight 247.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2-sulfosulfanylethylamino)methylbenzene
Also Known As: 2-Benzylaminoethanethiol hydrogen sulfate (ester), (2-sulfosulfanylethylamino)methylbenzene, Ethanethiol, 2-benzylamino-, hydrogen sulfate (ester), {[2-(benzylamino)ethyl]sulfanyl}sulfonic acid, S-[2-(benzylamino)ethyl] hydrogen sulfurothioate
| Molecular Formula | C9H13NO3S2 |
|---|---|
| Molecular Weight | 247.03 g/mol |
| LogP | -1.7 |
| Topological Polar Surface Area | 100.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 247.03369 |
| Heavy Atoms | 15 |
| Complexity | 255.0 |
Chemical Identifiers
| CAS Number | 949-96-2 |
|---|---|
| SMILES | C1=CC=C(C=C1)CNCCSS(=O)(=O)O |
| InChIKey | BDWRWXCLAKVGMM-UHFFFAOYSA-N |
Product Overview
Ethanethiol, 2-benzylamino-, hydrogen sulfate (ester) (CAS 949-96-2), with molecular formula C9H13NO3S2 and molecular weight 247.03 g/mol. IUPAC: (2-sulfosulfanylethylamino)methylbenzene.
Chemical Property Profile of Ethanethiol, 2-benzylamino-, hydrogen sulfate (ester)
Property Insights of Ethanethiol, 2-benzylamino-, hydrogen sulfate (ester)
The XLogP value of -1.7 indicates that Ethanethiol, 2-benzylamino-, hydrogen sulfate (ester) is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 100.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethanethiol, 2-benzylamino-, hydrogen sulfate (ester). Following Lipinski's Rule of Five, Ethanethiol, 2-benzylamino-, hydrogen sulfate (ester) has 2 hydrogen bond donor(s) and 5 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 Ethanethiol, 2-benzylamino-, hydrogen sulfate (ester)?
The CAS number of Ethanethiol, 2-benzylamino-, hydrogen sulfate (ester) is 949-96-2.
What is the molecular formula of Ethanethiol, 2-benzylamino-, hydrogen sulfate (ester)?
The molecular formula of Ethanethiol, 2-benzylamino-, hydrogen sulfate (ester) is C9H13NO3S2.
What is the molecular weight of Ethanethiol, 2-benzylamino-, hydrogen sulfate (ester)?
The molecular weight of Ethanethiol, 2-benzylamino-, hydrogen sulfate (ester) is 247.03 g/mol.
Where can I buy Ethanethiol, 2-benzylamino-, hydrogen sulfate (ester)?
You can request a quote for Ethanethiol, 2-benzylamino-, hydrogen sulfate (ester) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethanethiol, 2-benzylamino-, hydrogen sulfate (ester)?
Yes, KEHONG BIO provides custom synthesis services for Ethanethiol, 2-benzylamino-, hydrogen sulfate (ester) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.