3-[2-phenylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid

C15H10F3NO2S — CID 68784879

IUPAC3-[2-phenylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(F)(F)F)nc1Sc1ccccc1
InChIInChI=1S/C15H10F3NO2S/c16-15(17,18)12-8-6-10(7-9-13(20)21)14(19-12)22-11-4-2-1-3-5-11/h1-9H,(H,20,21)
InChIKeyPJDRPUCBYHGGJH-UHFFFAOYSA-N
MW325.31 g/mol
LogP4.35
Rot. Bonds4

About 3-[2-phenylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid

3-[2-phenylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 68784879) has the molecular formula C15H10F3NO2S and a molecular weight of 325.31 g/mol. Its IUPAC name is 3-[2-phenylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-phenylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID68784879
Molecular FormulaC15H10F3NO2S
Molecular Weight325.31 g/mol
Exact Mass325.04
IUPAC Name3-[2-phenylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(F)(F)F)nc1Sc1ccccc1
InChIInChI=1S/C15H10F3NO2S/c16-15(17,18)12-8-6-10(7-9-13(20)21)14(19-12)22-11-4-2-1-3-5-11/h1-9H,(H,20,21)
InChIKeyPJDRPUCBYHGGJH-UHFFFAOYSA-N
XLogP4.35
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2,6-bis(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 119017665
(E)-3-[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 70828247
(E)-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68780604
(E)-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68787164
(E)-3-[3,6-bis(trifluoromethyl)-2-pyridinyl]prop-2-enoic acid
CID 133095214
3-[2-(4-fluorophenoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68782881
(E)-3-[2-[methyl(propyl)amino]-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68785746
3-[2-piperazin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68786202
(E)-3-[2-(3-methoxypropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68784306
3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 2783389
2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 67912405
(E)-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 59598130

Frequently Asked Questions

What is the IUPAC name of 3-[2-phenylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[2-phenylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid (CID 68784879) is 3-[2-phenylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-phenylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-phenylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(C(F)(F)F)nc1Sc1ccccc1.
What is the InChIKey of 3-[2-phenylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is PJDRPUCBYHGGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO2S/c16-15(17,18)12-8-6-10(7-9-13(20)21)14(19-12)22-11-4-2-1-3-5-11/h1-9H,(H,20,21).
What are the key properties of 3-[2-phenylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
3-[2-phenylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 325.31 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-phenylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 68784879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).