N-acetyl-S-pentachloro-1,3-butadienylcysteine
TL;DR: N-acetyl-S-pentachloro-1,3-butadienylcysteine (CAS 169231-00-9) is a chemical compound with molecular formula C9H8Cl5NO3S and molecular weight 384.87 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2R)-2-acetamido-3-[(1E)-1,2,3,4,4-pentachlorobuta-1,3-dienyl]sulfanylpropanoic acid
Also Known As: PCBAC, HCBD-NAC, PCBD-NAC, S-Pentachlorobutadienyl-N-acetylcysteine, hexachlorobutadiene-N-acetylcysteine
| Molecular Formula | C9H8Cl5NO3S |
|---|---|
| Molecular Weight | 384.87 g/mol |
| LogP | 3.8411 |
| Topological Polar Surface Area | 66.4 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 384.86676 |
| Heavy Atoms | 19 |
| Complexity | 433.571 |
Chemical Identifiers
| CAS Number | 169231-00-9 |
|---|---|
| SMILES | CC(=O)N[C@@H](CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl)C(=O)O |
Product Overview
N-acetyl-S-pentachloro-1,3-butadienylcysteine (CAS 169231-00-9), with molecular formula C9H8Cl5NO3S and molecular weight 384.87 g/mol. IUPAC: (2R)-2-acetamido-3-[(1E)-1,2,3,4,4-pentachlorobuta-1,3-dienyl]sulfanylpropanoic acid.
Chemical Property Profile of N-acetyl-S-pentachloro-1,3-butadienylcysteine
Property Insights of N-acetyl-S-pentachloro-1,3-butadienylcysteine
The XLogP value of 3.8411 indicates that N-acetyl-S-pentachloro-1,3-butadienylcysteine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 66.4 Ų falls within the moderate polarity range, balancing permeability and solubility for N-acetyl-S-pentachloro-1,3-butadienylcysteine. Following Lipinski's Rule of Five, N-acetyl-S-pentachloro-1,3-butadienylcysteine has 2 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 N-acetyl-S-pentachloro-1,3-butadienylcysteine?
The CAS number of N-acetyl-S-pentachloro-1,3-butadienylcysteine is 169231-00-9.
What is the molecular formula of N-acetyl-S-pentachloro-1,3-butadienylcysteine?
The molecular formula of N-acetyl-S-pentachloro-1,3-butadienylcysteine is C9H8Cl5NO3S.
What is the molecular weight of N-acetyl-S-pentachloro-1,3-butadienylcysteine?
The molecular weight of N-acetyl-S-pentachloro-1,3-butadienylcysteine is 384.87 g/mol.
Where can I buy N-acetyl-S-pentachloro-1,3-butadienylcysteine?
You can request a quote for N-acetyl-S-pentachloro-1,3-butadienylcysteine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for N-acetyl-S-pentachloro-1,3-butadienylcysteine?
Yes, KEHONG BIO provides custom synthesis services for N-acetyl-S-pentachloro-1,3-butadienylcysteine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.