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Methyl 3-[[3-(trifluoromethyl)phenyl]carbamoylsulfanyl]propanoate
TL;DR: Methyl 3-[[3-(trifluoromethyl)phenyl]carbamoylsulfanyl]propanoate (CAS 78614-24-1) is a chemical compound with molecular formula C12H12F3NO3S and molecular weight 307.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-[[3-(trifluoromethyl)phenyl]carbamoylsulfanyl]propanoate
Also Known As: methyl 3-[[3-(trifluoromethyl)phenyl]carbamoylsulfanyl]propanoate, METHYL 3-({[3-(TRIFLUOROMETHYL)PHENYL]CARBAMOYL}SULFANYL)PROPANOATE
| Molecular Formula | C12H12F3NO3S |
|---|---|
| Molecular Weight | 307.05 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 80.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 307.049 |
| Heavy Atoms | 20 |
| Complexity | 349.0 |
Chemical Identifiers
| CAS Number | 78614-24-1 |
|---|---|
| SMILES | COC(=O)CCSC(=O)NC1=CC=CC(=C1)C(F)(F)F |
| InChIKey | ZBNSNABCOCGUAA-UHFFFAOYSA-N |
Product Overview
Methyl 3-[[3-(trifluoromethyl)phenyl]carbamoylsulfanyl]propanoate (CAS 78614-24-1), with molecular formula C12H12F3NO3S and molecular weight 307.05 g/mol. IUPAC: methyl 3-[[3-(trifluoromethyl)phenyl]carbamoylsulfanyl]propanoate.
Chemical Property Profile of Methyl 3-[[3-(trifluoromethyl)phenyl]carbamoylsulfanyl]propanoate
Property Insights of Methyl 3-[[3-(trifluoromethyl)phenyl]carbamoylsulfanyl]propanoate
The XLogP value of 3.1 indicates that Methyl 3-[[3-(trifluoromethyl)phenyl]carbamoylsulfanyl]propanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 80.7 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 3-[[3-(trifluoromethyl)phenyl]carbamoylsulfanyl]propanoate. Following Lipinski's Rule of Five, Methyl 3-[[3-(trifluoromethyl)phenyl]carbamoylsulfanyl]propanoate has 1 hydrogen bond donor(s) and 7 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 Methyl 3-[[3-(trifluoromethyl)phenyl]carbamoylsulfanyl]propanoate?
The CAS number of Methyl 3-[[3-(trifluoromethyl)phenyl]carbamoylsulfanyl]propanoate is 78614-24-1.
What is the molecular formula of Methyl 3-[[3-(trifluoromethyl)phenyl]carbamoylsulfanyl]propanoate?
The molecular formula of Methyl 3-[[3-(trifluoromethyl)phenyl]carbamoylsulfanyl]propanoate is C12H12F3NO3S.
What is the molecular weight of Methyl 3-[[3-(trifluoromethyl)phenyl]carbamoylsulfanyl]propanoate?
The molecular weight of Methyl 3-[[3-(trifluoromethyl)phenyl]carbamoylsulfanyl]propanoate is 307.05 g/mol.
Where can I buy Methyl 3-[[3-(trifluoromethyl)phenyl]carbamoylsulfanyl]propanoate?
You can request a quote for Methyl 3-[[3-(trifluoromethyl)phenyl]carbamoylsulfanyl]propanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3-[[3-(trifluoromethyl)phenyl]carbamoylsulfanyl]propanoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3-[[3-(trifluoromethyl)phenyl]carbamoylsulfanyl]propanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.