3-Chloropropyl thioacetate
TL;DR: 3-Chloropropyl thioacetate (CAS 13012-54-9) is a chemical compound with molecular formula C5H9ClOS and molecular weight 152.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-(3-chloropropyl) ethanethioate
Also Known As: 3-Chloropropyl thiolacetate, 3-Chloropropyl thioacetate, S-(3-Chloropropyl) ethanethioate, 3-chloropropylthiolacetate, 1-[(3-chloropropyl)sulfanyl]ethan-1-one
| Molecular Formula | C5H9ClOS |
|---|---|
| Molecular Weight | 152.01 g/mol |
| LogP | 1.6 |
| Topological Polar Surface Area | 42.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 152.00627 |
| Heavy Atoms | 8 |
| Complexity | 74.0 |
Chemical Identifiers
| CAS Number | 13012-54-9 |
|---|---|
| SMILES | CC(=O)SCCCCl |
| InChIKey | IOLUCUQNAZTKMN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Chloropropyl thioacetate (CAS 13012-54-9), with molecular formula C5H9ClOS and molecular weight 152.01 g/mol. IUPAC: S-(3-chloropropyl) ethanethioate.
Chemical Property Profile of 3-Chloropropyl thioacetate
Property Insights of 3-Chloropropyl thioacetate
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Chloropropyl thioacetate. With a topological polar surface area (TPSA) of 42.4 Ų, 3-Chloropropyl thioacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Chloropropyl thioacetate has 0 hydrogen bond donor(s) and 2 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 3-Chloropropyl thioacetate?
The CAS number of 3-Chloropropyl thioacetate is 13012-54-9.
What is the molecular formula of 3-Chloropropyl thioacetate?
The molecular formula of 3-Chloropropyl thioacetate is C5H9ClOS.
What is the molecular weight of 3-Chloropropyl thioacetate?
The molecular weight of 3-Chloropropyl thioacetate is 152.01 g/mol.
Where can I buy 3-Chloropropyl thioacetate?
You can request a quote for 3-Chloropropyl thioacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Chloropropyl thioacetate?
Yes, KEHONG BIO provides custom synthesis services for 3-Chloropropyl thioacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.