Allyl isopropyl sulfide
TL;DR: Allyl isopropyl sulfide (CAS 50996-72-0) is a chemical compound with molecular formula C6H12S and molecular weight 116.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-prop-2-enylsulfanylpropane
Also Known As: Allyl isopropyl sulfide, Allyl isopropyl sulphide, 2-prop-2-enylsulfanylpropane, Isopropylallyl sulfide, Allylisopropyl sulphide
| Molecular Formula | C6H12S |
|---|---|
| Molecular Weight | 116.07 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 25.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 3 |
| Exact Mass | 116.06597 |
| Heavy Atoms | 7 |
| Complexity | 48.0 |
Chemical Identifiers
| CAS Number | 50996-72-0 |
|---|---|
| SMILES | CC(C)SCC=C |
| InChIKey | OJBPXSILEFOOQD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Allyl isopropyl sulfide (CAS 50996-72-0), with molecular formula C6H12S and molecular weight 116.07 g/mol. IUPAC: 2-prop-2-enylsulfanylpropane.
Chemical Property Profile of Allyl isopropyl sulfide
Property Insights of Allyl isopropyl sulfide
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Allyl isopropyl sulfide. With a topological polar surface area (TPSA) of 25.3 Ų, Allyl isopropyl sulfide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Allyl isopropyl sulfide 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 Allyl isopropyl sulfide?
The CAS number of Allyl isopropyl sulfide is 50996-72-0.
What is the molecular formula of Allyl isopropyl sulfide?
The molecular formula of Allyl isopropyl sulfide is C6H12S.
What is the molecular weight of Allyl isopropyl sulfide?
The molecular weight of Allyl isopropyl sulfide is 116.07 g/mol.
Where can I buy Allyl isopropyl sulfide?
You can request a quote for Allyl isopropyl sulfide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Allyl isopropyl sulfide?
Yes, KEHONG BIO provides custom synthesis services for Allyl isopropyl sulfide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.