1,1,3,3-Tetramethylbutyl isothiocyanate
TL;DR: 1,1,3,3-Tetramethylbutyl isothiocyanate (CAS 17701-76-7) is a chemical compound with molecular formula C9H17NS and molecular weight 171.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-isothiocyanato-2,4,4-trimethylpentane
Also Known As: tert-Octyl isothiocyanate, 2-Isothiocyanato-2,4,4-trimethylpentane, t-octylisothiocyanate, tert-octylisothiocyanate, Pentane, 2-isothiocyanato-2,4,4-trimethyl-
| Molecular Formula | C9H17NS |
|---|---|
| Molecular Weight | 171.11 g/mol |
| LogP | 4.3 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 171.10817 |
| Heavy Atoms | 11 |
| Complexity | 170.0 |
Chemical Identifiers
| CAS Number | 17701-76-7 |
|---|---|
| SMILES | CC(C)(C)CC(C)(C)N=C=S |
| InChIKey | KUGHMFIBHMZICO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,1,3,3-Tetramethylbutyl isothiocyanate (CAS 17701-76-7), with molecular formula C9H17NS and molecular weight 171.11 g/mol. IUPAC: 2-isothiocyanato-2,4,4-trimethylpentane.
Chemical Property Profile of 1,1,3,3-Tetramethylbutyl isothiocyanate
Property Insights of 1,1,3,3-Tetramethylbutyl isothiocyanate
The XLogP value of 4.3 indicates that 1,1,3,3-Tetramethylbutyl 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, 1,1,3,3-Tetramethylbutyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,1,3,3-Tetramethylbutyl 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 1,1,3,3-Tetramethylbutyl isothiocyanate?
The CAS number of 1,1,3,3-Tetramethylbutyl isothiocyanate is 17701-76-7.
What is the molecular formula of 1,1,3,3-Tetramethylbutyl isothiocyanate?
The molecular formula of 1,1,3,3-Tetramethylbutyl isothiocyanate is C9H17NS.
What is the molecular weight of 1,1,3,3-Tetramethylbutyl isothiocyanate?
The molecular weight of 1,1,3,3-Tetramethylbutyl isothiocyanate is 171.11 g/mol.
Where can I buy 1,1,3,3-Tetramethylbutyl isothiocyanate?
You can request a quote for 1,1,3,3-Tetramethylbutyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,1,3,3-Tetramethylbutyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 1,1,3,3-Tetramethylbutyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.