1-Butanone, 4-isothiocyanato-1-(3-pyridinyl)-
TL;DR: 1-Butanone, 4-isothiocyanato-1-(3-pyridinyl)- (CAS 123529-37-3) is a chemical compound with molecular formula C10H10N2OS and molecular weight 206.05139 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
4-isothiocyanato-1-pyridin-3-ylbutan-1-one
Also Known As: 4-isothiocyanato-1-pyridin-3-ylbutan-1-one, 1-Butanone, 4-isothiocyanato-1-(3-pyridinyl)-, 4-Oxo-4-(3-pyridyl)butyl isothiocyanate, 4-isothiocyanato-1-(pyridin-3-yl)butan-1-one, 4-Isothiocyanato-1-(3-pyridyl)-1-butanone
Application Areas
Top 5 of 2 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C10H10N2OS |
| Molecular Weight | 206.05139 g/mol |
| XLogP | 2.1 |
| Topological Polar Surface Area (TPSA) | 74.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 206.05139 Da |
| Heavy Atoms | 14 |
| Complexity | 236.0 |
| SMILES | C1=CC(=CN=C1)C(=O)CCCN=C=S |
| InChIKey | CXXGJWMDYRATNJ-UHFFFAOYSA-N |
Chemical Property Profile of 1-Butanone, 4-isothiocyanato-1-(3-pyridinyl)-
Property Insights of 1-Butanone, 4-isothiocyanato-1-(3-pyridinyl)-
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Butanone, 4-isothiocyanato-1-(3-pyridinyl)-. The TPSA of 74.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-Butanone, 4-isothiocyanato-1-(3-pyridinyl)-. Following Lipinski's Rule of Five, 1-Butanone, 4-isothiocyanato-1-(3-pyridinyl)- has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 1-Butanone, 4-isothiocyanato-1-(3-pyridinyl)-?
The CAS number of 1-Butanone, 4-isothiocyanato-1-(3-pyridinyl)- is 123529-37-3.
What is the molecular formula of 1-Butanone, 4-isothiocyanato-1-(3-pyridinyl)-?
The molecular formula of 1-Butanone, 4-isothiocyanato-1-(3-pyridinyl)- is C10H10N2OS.
What is the molecular weight of 1-Butanone, 4-isothiocyanato-1-(3-pyridinyl)-?
The molecular weight of 1-Butanone, 4-isothiocyanato-1-(3-pyridinyl)- is 206.05139 g/mol.
Where can I buy 1-Butanone, 4-isothiocyanato-1-(3-pyridinyl)-?
You can request a quote for 1-Butanone, 4-isothiocyanato-1-(3-pyridinyl)- directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1-Butanone, 4-isothiocyanato-1-(3-pyridinyl)-?
Yes, CoreyChem provides custom synthesis services for 1-Butanone, 4-isothiocyanato-1-(3-pyridinyl)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.