2,2,4,4-Tetramethylpentane-3-thione
TL;DR: 2,2,4,4-Tetramethylpentane-3-thione (CAS 54396-69-9) is a chemical compound with molecular formula C9H18S and molecular weight 158.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,2,4,4-tetramethylpentane-3-thione
Also Known As: di-t-butyl thioketone, 2,2,4,4-tetramethylpentane-3-thione, Di-tert-butyl thioketone, 2,2,4,4-Tetramethypentane-3-thione, 3-pentanethione, 2,2,4,4-tetramethyl-
| Molecular Formula | C9H18S |
|---|---|
| Molecular Weight | 158.11 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 32.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 2 |
| Exact Mass | 158.11292 |
| Heavy Atoms | 10 |
| Complexity | 116.0 |
Chemical Identifiers
| CAS Number | 54396-69-9 |
|---|---|
| SMILES | CC(C)(C)C(=S)C(C)(C)C |
| InChIKey | HMMKPVYDAVOBLX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2,2,4,4-Tetramethylpentane-3-thione (CAS 54396-69-9), with molecular formula C9H18S and molecular weight 158.11 g/mol. IUPAC: 2,2,4,4-tetramethylpentane-3-thione.
Chemical Property Profile of 2,2,4,4-Tetramethylpentane-3-thione
Property Insights of 2,2,4,4-Tetramethylpentane-3-thione
The XLogP value of 3.3 indicates that 2,2,4,4-Tetramethylpentane-3-thione is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 32.1 Ų, 2,2,4,4-Tetramethylpentane-3-thione exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,2,4,4-Tetramethylpentane-3-thione has 0 hydrogen bond donor(s) and 1 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 2,2,4,4-Tetramethylpentane-3-thione?
The CAS number of 2,2,4,4-Tetramethylpentane-3-thione is 54396-69-9.
What is the molecular formula of 2,2,4,4-Tetramethylpentane-3-thione?
The molecular formula of 2,2,4,4-Tetramethylpentane-3-thione is C9H18S.
What is the molecular weight of 2,2,4,4-Tetramethylpentane-3-thione?
The molecular weight of 2,2,4,4-Tetramethylpentane-3-thione is 158.11 g/mol.
Where can I buy 2,2,4,4-Tetramethylpentane-3-thione?
You can request a quote for 2,2,4,4-Tetramethylpentane-3-thione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,2,4,4-Tetramethylpentane-3-thione?
Yes, KEHONG BIO provides custom synthesis services for 2,2,4,4-Tetramethylpentane-3-thione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.