S-methyl 5-isothiocyanatopentanethioate
TL;DR: S-methyl 5-isothiocyanatopentanethioate (CAS 153495-63-7) is a chemical compound with molecular formula C7H11NOS2 and molecular weight 189.02821 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
S-methyl 5-isothiocyanatopentanethioate
Also Known As: 5-isothiocyanato-1-methylsulfanyl-pentan-1-one, 5-isothiocyanato-1-(methylsulfanyl)pentan-1-one, 5-Isothiocyanatopentanethioic acid S-methyl ester, Pentanethioic acid, 5-isothiocyanato-, S-methyl ester
Technical Specifications
| Molecular Formula | C7H11NOS2 |
| Molecular Weight | 189.02821 g/mol |
| XLogP | 2.7 |
| Topological Polar Surface Area (TPSA) | 86.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 189.02821 Da |
| Heavy Atoms | 11 |
| Complexity | 164.0 |
| SMILES | CSC(=O)CCCCN=C=S |
| InChIKey | GDMLGOKOAKKGRA-UHFFFAOYSA-N |
Chemical Property Profile of S-methyl 5-isothiocyanatopentanethioate
Property Insights of S-methyl 5-isothiocyanatopentanethioate
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for S-methyl 5-isothiocyanatopentanethioate. The TPSA of 86.8 Ų falls within the moderate polarity range, balancing permeability and solubility for S-methyl 5-isothiocyanatopentanethioate. Following Lipinski's Rule of Five, S-methyl 5-isothiocyanatopentanethioate 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 S-methyl 5-isothiocyanatopentanethioate?
The CAS number of S-methyl 5-isothiocyanatopentanethioate is 153495-63-7.
What is the molecular formula of S-methyl 5-isothiocyanatopentanethioate?
The molecular formula of S-methyl 5-isothiocyanatopentanethioate is C7H11NOS2.
What is the molecular weight of S-methyl 5-isothiocyanatopentanethioate?
The molecular weight of S-methyl 5-isothiocyanatopentanethioate is 189.02821 g/mol.
Where can I buy S-methyl 5-isothiocyanatopentanethioate?
You can request a quote for S-methyl 5-isothiocyanatopentanethioate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for S-methyl 5-isothiocyanatopentanethioate?
Yes, CoreyChem provides custom synthesis services for S-methyl 5-isothiocyanatopentanethioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.