7-Methylsulfinylheptyl isothiocyanate
TL;DR: 7-Methylsulfinylheptyl isothiocyanate (CAS 129244-98-0) is a chemical compound with molecular formula C9H17NOS2 and molecular weight 219.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isothiocyanato-7-methylsulfinylheptane
Also Known As: 7-methylsulfinylheptyl isothiocyanate, 1-Isothiocyanato-7-(methylsulfinyl)heptane, 1-isothiocyanato-7-methylsulfinylheptane, Heptane, 1-isothiocyanato-7-(methylsulfinyl)-, 1-Isothiocyanato-8-thianonane8-oxide
| Molecular Formula | C9H17NOS2 |
|---|---|
| Molecular Weight | 219.08 g/mol |
| LogP | 2.4182 |
| Topological Polar Surface Area | 29.43 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 8 |
| Exact Mass | 219.07515 |
| Heavy Atoms | 13 |
| Complexity | 182.05373 |
Chemical Identifiers
| CAS Number | 129244-98-0 |
|---|---|
| SMILES | CS(=O)CCCCCCCN=C=S |
Product Overview
7-Methylsulfinylheptyl isothiocyanate (CAS 129244-98-0), with molecular formula C9H17NOS2 and molecular weight 219.08 g/mol. IUPAC: 1-isothiocyanato-7-methylsulfinylheptane.
Chemical Property Profile of 7-Methylsulfinylheptyl isothiocyanate
Property Insights of 7-Methylsulfinylheptyl isothiocyanate
The XLogP value of 2.4182 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 7-Methylsulfinylheptyl isothiocyanate. With a topological polar surface area (TPSA) of 29.43 Ų, 7-Methylsulfinylheptyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 7-Methylsulfinylheptyl isothiocyanate has 0 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 7-Methylsulfinylheptyl isothiocyanate?
The CAS number of 7-Methylsulfinylheptyl isothiocyanate is 129244-98-0.
What is the molecular formula of 7-Methylsulfinylheptyl isothiocyanate?
The molecular formula of 7-Methylsulfinylheptyl isothiocyanate is C9H17NOS2.
What is the molecular weight of 7-Methylsulfinylheptyl isothiocyanate?
The molecular weight of 7-Methylsulfinylheptyl isothiocyanate is 219.08 g/mol.
Where can I buy 7-Methylsulfinylheptyl isothiocyanate?
You can request a quote for 7-Methylsulfinylheptyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 7-Methylsulfinylheptyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 7-Methylsulfinylheptyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.