4-Methylpentyl isothiocyanate
TL;DR: 4-Methylpentyl isothiocyanate (CAS 17608-07-0) is a chemical compound with molecular formula C7H13NS and molecular weight 143.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isothiocyanato-4-methylpentane
Also Known As: 1-Isothiocyanato-4-methylpentane, 4-Methylpentyl isothiocyanate, Benzal-malonitril, Benzalmalononitrile, Isohexyl isothiocyanate
| Molecular Formula | C7H13NS |
|---|---|
| Molecular Weight | 143.08 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 143.07687 |
| Heavy Atoms | 9 |
| Complexity | 103.0 |
Chemical Identifiers
| CAS Number | 17608-07-0 |
|---|---|
| SMILES | CC(C)CCCN=C=S |
| InChIKey | CZWUENKYXFGDIG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Methylpentyl isothiocyanate (CAS 17608-07-0), with molecular formula C7H13NS and molecular weight 143.08 g/mol. IUPAC: 1-isothiocyanato-4-methylpentane.
Chemical Property Profile of 4-Methylpentyl isothiocyanate
Property Insights of 4-Methylpentyl isothiocyanate
The XLogP value of 3.7 indicates that 4-Methylpentyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, 4-Methylpentyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Methylpentyl isothiocyanate 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 4-Methylpentyl isothiocyanate?
The CAS number of 4-Methylpentyl isothiocyanate is 17608-07-0.
What is the molecular formula of 4-Methylpentyl isothiocyanate?
The molecular formula of 4-Methylpentyl isothiocyanate is C7H13NS.
What is the molecular weight of 4-Methylpentyl isothiocyanate?
The molecular weight of 4-Methylpentyl isothiocyanate is 143.08 g/mol.
Where can I buy 4-Methylpentyl isothiocyanate?
You can request a quote for 4-Methylpentyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Methylpentyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-Methylpentyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.