1-Isothiocyanato-2,2-dimethylpropane
TL;DR: 1-Isothiocyanato-2,2-dimethylpropane (CAS 597-97-7) is a chemical compound with molecular formula CC(C)(C)CN=C=S and molecular weight 129.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isothiocyanato-2,2-dimethylpropane
Also Known As: 1-Isothiocyanato-2,2-dimethylpropane, Neopentyl isothiocyanate, Butane,2-isothiocyanato-2-methyl-, 1-Isothiocyanato-2,2-dimethylpropane #, 1-ISOTHIOCYANATO-2,2-DIMETHYL PROPANE
| Molecular Formula | CC(C)(C)CN=C=S |
|---|---|
| Molecular Weight | 129.06 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 129.06122 |
| Heavy Atoms | 8 |
| Complexity | 106.0 |
Chemical Identifiers
| CAS Number | 597-97-7 |
|---|---|
| SMILES | CC(C)(C)CN=C=S |
| InChIKey | RNMOLQDSODXHBY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-Isothiocyanato-2,2-dimethylpropane (CAS 597-97-7), with molecular formula CC(C)(C)CN=C=S and molecular weight 129.06 g/mol. IUPAC: 1-isothiocyanato-2,2-dimethylpropane.
Chemical Property Profile of 1-Isothiocyanato-2,2-dimethylpropane
Property Insights of 1-Isothiocyanato-2,2-dimethylpropane
The XLogP value of 3.3 indicates that 1-Isothiocyanato-2,2-dimethylpropane 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-Isothiocyanato-2,2-dimethylpropane exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Isothiocyanato-2,2-dimethylpropane 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-Isothiocyanato-2,2-dimethylpropane?
The CAS number of 1-Isothiocyanato-2,2-dimethylpropane is 597-97-7.
What is the molecular formula of 1-Isothiocyanato-2,2-dimethylpropane?
The molecular formula of 1-Isothiocyanato-2,2-dimethylpropane is CC(C)(C)CN=C=S.
What is the molecular weight of 1-Isothiocyanato-2,2-dimethylpropane?
The molecular weight of 1-Isothiocyanato-2,2-dimethylpropane is 129.06 g/mol.
Where can I buy 1-Isothiocyanato-2,2-dimethylpropane?
You can request a quote for 1-Isothiocyanato-2,2-dimethylpropane directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Isothiocyanato-2,2-dimethylpropane?
Yes, KEHONG BIO provides custom synthesis services for 1-Isothiocyanato-2,2-dimethylpropane and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.