2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)benzoic acid

C15H12F3NO2S2 — CID 150601474

IUPAC2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)benzoic acid
SMILESCCSc1cccnc1-c1ccc(SC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C15H12F3NO2S2/c1-2-22-12-4-3-7-19-13(12)10-6-5-9(23-15(16,17)18)8-11(10)14(20)21/h3-8H,2H2,1H3,(H,20,21)
InChIKeyIRYVQZFBWYYTHZ-UHFFFAOYSA-N
MW359.39 g/mol
LogP5.17
Rot. Bonds5

About 2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)benzoic acid

2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)benzoic acid (PubChem CID 150601474) has the molecular formula C15H12F3NO2S2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)benzoic acid
PubChem CID150601474
Molecular FormulaC15H12F3NO2S2
Molecular Weight359.39 g/mol
Exact Mass359.03
IUPAC Name2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)benzoic acid
SMILESCCSc1cccnc1-c1ccc(SC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C15H12F3NO2S2/c1-2-22-12-4-3-7-19-13(12)10-6-5-9(23-15(16,17)18)8-11(10)14(20)21/h3-8H,2H2,1H3,(H,20,21)
InChIKeyIRYVQZFBWYYTHZ-UHFFFAOYSA-N
XLogP5.17
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.39
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)benzoic acid?
The IUPAC name of 2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)benzoic acid (CID 150601474) is 2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)benzoic acid.
What is the SMILES notation for 2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)benzoic acid?
The canonical SMILES for 2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)benzoic acid is CCSc1cccnc1-c1ccc(SC(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)benzoic acid?
The InChIKey is IRYVQZFBWYYTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2S2/c1-2-22-12-4-3-7-19-13(12)10-6-5-9(23-15(16,17)18)8-11(10)14(20)21/h3-8H,2H2,1H3,(H,20,21).
What are the key properties of 2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)benzoic acid?
2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)benzoic acid has a molecular weight of 359.39 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)benzoic acid is sourced from PubChem (CID 150601474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).