3-chloro-5-ethylsulfanyl-4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]pyridine

C15H12ClF4NOS — CID 57389163

IUPAC3-chloro-5-ethylsulfanyl-4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]pyridine
SMILESCCSc1cncc(Cl)c1C(F)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H12ClF4NOS/c1-2-23-12-8-21-7-11(16)13(12)14(17)9-3-5-10(6-4-9)22-15(18,19)20/h3-8,14H,2H2,1H3
InChIKeyLGVCOGSIIFTYCA-UHFFFAOYSA-N
MW365.78 g/mol
LogP5.80
Rot. Bonds5

About 3-chloro-5-ethylsulfanyl-4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]pyridine

3-chloro-5-ethylsulfanyl-4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]pyridine (PubChem CID 57389163) has the molecular formula C15H12ClF4NOS and a molecular weight of 365.78 g/mol. Its IUPAC name is 3-chloro-5-ethylsulfanyl-4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]pyridine.

Molecular Properties

Compound Name3-chloro-5-ethylsulfanyl-4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]pyridine
PubChem CID57389163
Molecular FormulaC15H12ClF4NOS
Molecular Weight365.78 g/mol
Exact Mass365.03
IUPAC Name3-chloro-5-ethylsulfanyl-4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]pyridine
SMILESCCSc1cncc(Cl)c1C(F)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H12ClF4NOS/c1-2-23-12-8-21-7-11(16)13(12)14(17)9-3-5-10(6-4-9)22-15(18,19)20/h3-8,14H,2H2,1H3
InChIKeyLGVCOGSIIFTYCA-UHFFFAOYSA-N
XLogP5.80
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.78
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-chloro-5-ethylsulfanyl-4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-ethylsulfanyl-4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]pyridine?
The IUPAC name of 3-chloro-5-ethylsulfanyl-4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]pyridine (CID 57389163) is 3-chloro-5-ethylsulfanyl-4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]pyridine.
What is the SMILES notation for 3-chloro-5-ethylsulfanyl-4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]pyridine?
The canonical SMILES for 3-chloro-5-ethylsulfanyl-4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]pyridine is CCSc1cncc(Cl)c1C(F)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-chloro-5-ethylsulfanyl-4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]pyridine?
The InChIKey is LGVCOGSIIFTYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF4NOS/c1-2-23-12-8-21-7-11(16)13(12)14(17)9-3-5-10(6-4-9)22-15(18,19)20/h3-8,14H,2H2,1H3.
What are the key properties of 3-chloro-5-ethylsulfanyl-4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]pyridine?
3-chloro-5-ethylsulfanyl-4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]pyridine has a molecular weight of 365.78 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethylsulfanyl-4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]pyridine is sourced from PubChem (CID 57389163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).