Heptane, 1-isothiocyanato-
TL;DR: Heptane, 1-isothiocyanato- (CAS 4426-83-9) is a chemical compound with molecular formula C8H15NS and molecular weight 157.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isothiocyanatoheptane
Also Known As: Heptyl isothiocyanate, 1-Isothiocyanatoheptane, Heptylisothiocyanate, Heptane, 1-isothiocyanato-, 1-heptyl isothiocyanate
| Molecular Formula | C8H15NS |
|---|---|
| Molecular Weight | 157.09 g/mol |
| LogP | 4.5 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 6 |
| Exact Mass | 157.09251 |
| Heavy Atoms | 10 |
| Complexity | 106.0 |
Chemical Identifiers
| CAS Number | 4426-83-9 |
|---|---|
| SMILES | CCCCCCCN=C=S |
| InChIKey | LIPUQNPCPLDDBO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 11 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Heptane, 1-isothiocyanato- (CAS 4426-83-9), with molecular formula C8H15NS and molecular weight 157.09 g/mol. IUPAC: 1-isothiocyanatoheptane.
Chemical Property Profile of Heptane, 1-isothiocyanato-
Property Insights of Heptane, 1-isothiocyanato-
The XLogP value of 4.5 indicates that Heptane, 1-isothiocyanato- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, Heptane, 1-isothiocyanato- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Heptane, 1-isothiocyanato- 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 Heptane, 1-isothiocyanato-?
The CAS number of Heptane, 1-isothiocyanato- is 4426-83-9.
What is the molecular formula of Heptane, 1-isothiocyanato-?
The molecular formula of Heptane, 1-isothiocyanato- is C8H15NS.
What is the molecular weight of Heptane, 1-isothiocyanato-?
The molecular weight of Heptane, 1-isothiocyanato- is 157.09 g/mol.
Where can I buy Heptane, 1-isothiocyanato-?
You can request a quote for Heptane, 1-isothiocyanato- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Heptane, 1-isothiocyanato-?
Yes, KEHONG BIO provides custom synthesis services for Heptane, 1-isothiocyanato- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.