![3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol structure](/static/products/5495/54957-02-7.webp)
3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol
TL;DR: 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol (CAS 54957-02-7) is a chemical compound with molecular formula C8H18OS2 and molecular weight 194.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(3-sulfanylbutan-2-ylsulfanyl)butan-2-ol
Also Known As: roasted butanol, 3-((2-Mercapto-1-methylpropyl)thio)-2-butanol, null, FEMA No. 3509, 3-( -2-butanol
| Molecular Formula | C8H18OS2 |
|---|---|
| Molecular Weight | 194.08 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 46.5 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 194.07991 |
| Heavy Atoms | 11 |
| Complexity | 108.0 |
| Boiling Point | 85.00 to 88.00 °C. @ 0.40 mm Hg |
| Density | 1.040-1.050 |
| Solubility | insoluble in water; soluble in alcohol; slightly soluble in fat |
| Refractive Index | 1.512-1.522 |
Chemical Identifiers
| CAS Number | 54957-02-7 |
|---|---|
| SMILES | CC(C(C)SC(C)C(C)S)O |
| InChIKey | PHLKBLKTWMSFGF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol (CAS 54957-02-7), with molecular formula C8H18OS2 and molecular weight 194.08 g/mol. IUPAC: 3-(3-sulfanylbutan-2-ylsulfanyl)butan-2-ol.
Chemical Property Profile of 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol
Property Insights of 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol. With a topological polar surface area (TPSA) of 46.5 Ų, 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol 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 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol?
The CAS number of 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol is 54957-02-7.
What is the molecular formula of 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol?
The molecular formula of 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol is C8H18OS2.
What is the molecular weight of 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol?
The molecular weight of 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol is 194.08 g/mol.
Where can I buy 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol?
You can request a quote for 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol?
Yes, KEHONG BIO provides custom synthesis services for 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.