2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid

C15H8ClF3N2O2S — CID 1083208

IUPAC2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1SCC(=O)O
InChIInChI=1S/C15H8ClF3N2O2S/c16-9-3-1-8(2-4-9)12-5-11(15(17,18)19)10(6-20)14(21-12)24-7-13(22)23/h1-5H,7H2,(H,22,23)
InChIKeyRAAQFQAWKVLAMI-UHFFFAOYSA-N
MW372.76 g/mol
LogP4.47
Rot. Bonds4

About 2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid

2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid (PubChem CID 1083208) has the molecular formula C15H8ClF3N2O2S and a molecular weight of 372.76 g/mol. Its IUPAC name is 2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
PubChem CID1083208
Molecular FormulaC15H8ClF3N2O2S
Molecular Weight372.76 g/mol
Exact Mass371.99
IUPAC Name2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1SCC(=O)O
InChIInChI=1S/C15H8ClF3N2O2S/c16-9-3-1-8(2-4-9)12-5-11(15(17,18)19)10(6-20)14(21-12)24-7-13(22)23/h1-5H,7H2,(H,22,23)
InChIKeyRAAQFQAWKVLAMI-UHFFFAOYSA-N
XLogP4.47
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.76
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-{[3-Cyano-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetic acid
CID 670417
[4-(4-Chloro-phenyl)-3-cyano-6-phenyl-pyridin-2-ylsulfanyl]-acetic acid
CID 1117435
Ethyl 2-[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridylthio]acetate
CID 1128972
2-((3-Cyano-4,6-diphenylpyridin-2-yl)thio)acetic acid
CID 753550
3-(3-Cyano-4,6-diphenyl-pyridin-2-ylsulfanyl)-propionic acid
CID 1132561
Ethyl 4-{[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]thio}-3-oxobutanoate
CID 2216871
2-[3-Cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanylacetic acid
CID 1083227
Ethyl {[4-(4-chlorophenyl)-3-cyano-6-cyclopropyl-2-pyridinyl]thio}acetate
CID 1068812
6-(4-Chlorophenyl)-2-{[2-oxo-2-(1-pyrrolidinyl)ethyl]thio}-4-(trifluoromethyl)nicotinonitrile
CID 2224590
2-((4-Chlorobenzyl)thio)-6-(2-thienyl)-4-(trifluoromethyl)nicotinonitrile
CID 1889662
2-{[3-Cyano-6-phenyl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetamide
CID 752160
[(3-Cyano-6-cyclopropyl-4-phenyl-2-pyridinyl)thio]acetic acid
CID 765100

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
The IUPAC name of 2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid (CID 1083208) is 2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid is N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1SCC(=O)O.
What is the InChIKey of 2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
The InChIKey is RAAQFQAWKVLAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF3N2O2S/c16-9-3-1-8(2-4-9)12-5-11(15(17,18)19)10(6-20)14(21-12)24-7-13(22)23/h1-5H,7H2,(H,22,23).
What are the key properties of 2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid has a molecular weight of 372.76 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid is sourced from PubChem (CID 1083208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).