methyl 6-chloro-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxylate

C10H9ClF3NO2S — CID 86664318

IUPACmethyl 6-chloro-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCSc1nc(Cl)cc(C(F)(F)F)c1C(=O)OC
InChIInChI=1S/C10H9ClF3NO2S/c1-3-18-8-7(9(16)17-2)5(10(12,13)14)4-6(11)15-8/h4H,3H2,1-2H3
InChIKeyHHURJWSGQLYQJL-UHFFFAOYSA-N
MW299.70 g/mol
LogP3.65
Rot. Bonds3

About methyl 6-chloro-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxylate

methyl 6-chloro-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 86664318) has the molecular formula C10H9ClF3NO2S and a molecular weight of 299.70 g/mol. Its IUPAC name is methyl 6-chloro-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID86664318
Molecular FormulaC10H9ClF3NO2S
Molecular Weight299.70 g/mol
Exact Mass299.00
IUPAC Namemethyl 6-chloro-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCSc1nc(Cl)cc(C(F)(F)F)c1C(=O)OC
InChIInChI=1S/C10H9ClF3NO2S/c1-3-18-8-7(9(16)17-2)5(10(12,13)14)4-6(11)15-8/h4H,3H2,1-2H3
InChIKeyHHURJWSGQLYQJL-UHFFFAOYSA-N
XLogP3.65
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.70
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-chloro-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxylate (CID 86664318) is methyl 6-chloro-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-chloro-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxylate is CCSc1nc(Cl)cc(C(F)(F)F)c1C(=O)OC.
What is the InChIKey of methyl 6-chloro-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is HHURJWSGQLYQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO2S/c1-3-18-8-7(9(16)17-2)5(10(12,13)14)4-6(11)15-8/h4H,3H2,1-2H3.
What are the key properties of methyl 6-chloro-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxylate?
methyl 6-chloro-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 299.70 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 86664318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).