(E)-3-[6-(4-methylsulfanylphenoxy)-3-pyridinyl]prop-2-enoic acid

C15H13NO3S — CID 80632893

IUPAC(E)-3-[6-(4-methylsulfanylphenoxy)-3-pyridinyl]prop-2-enoic acid
SMILESCSc1ccc(Oc2ccc(/C=C/C(=O)O)cn2)cc1
InChIInChI=1S/C15H13NO3S/c1-20-13-6-4-12(5-7-13)19-14-8-2-11(10-16-14)3-9-15(17)18/h2-10H,1H3,(H,17,18)/b9-3+
InChIKeyIPTYMDIRFPNVRH-YCRREMRBSA-N
MW287.34 g/mol
LogP3.69
Rot. Bonds5

About (E)-3-[6-(4-methylsulfanylphenoxy)-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-(4-methylsulfanylphenoxy)-3-pyridinyl]prop-2-enoic acid (PubChem CID 80632893) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is (E)-3-[6-(4-methylsulfanylphenoxy)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(4-methylsulfanylphenoxy)-3-pyridinyl]prop-2-enoic acid
PubChem CID80632893
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name(E)-3-[6-(4-methylsulfanylphenoxy)-3-pyridinyl]prop-2-enoic acid
SMILESCSc1ccc(Oc2ccc(/C=C/C(=O)O)cn2)cc1
InChIInChI=1S/C15H13NO3S/c1-20-13-6-4-12(5-7-13)19-14-8-2-11(10-16-14)3-9-15(17)18/h2-10H,1H3,(H,17,18)/b9-3+
InChIKeyIPTYMDIRFPNVRH-YCRREMRBSA-N
XLogP3.69
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[6-(4-fluorophenoxy)-3-pyridinyl]prop-2-enoic acid
CID 21287966
(E)-3-[6-(3,4-dimethylphenoxy)-3-pyridinyl]prop-2-enoic acid
CID 80632890
(E)-3-(6-ethoxy-3-pyridinyl)prop-2-enoic acid
CID 67696229
(E)-3-[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]prop-2-enoic acid
CID 116802424
(E)-3-[6-[3-(dimethylamino)phenoxy]-3-pyridinyl]prop-2-enoic acid
CID 80638679
(E)-3-[6-(3-cyanophenoxy)-3-pyridinyl]prop-2-enoic acid
CID 80633791
(E)-3-[6-(2-bromo-4-fluorophenoxy)-3-pyridinyl]prop-2-enoic acid
CID 80632966
3-(6-phenoxy-3-pyridinyl)-N-phenylprop-2-enamide
CID 68716824
6-(4-methylsulfanylphenoxy)pyridine-3-sulfonyl chloride
CID 112572747
(E)-3-[6-(4-bromo-2-chlorophenoxy)-3-pyridinyl]prop-2-enoic acid
CID 80633344
(E)-N,N-dimethyl-3-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]prop-2-enamide
CID 134111994
3-[4-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 20993961

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(4-methylsulfanylphenoxy)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(4-methylsulfanylphenoxy)-3-pyridinyl]prop-2-enoic acid (CID 80632893) is (E)-3-[6-(4-methylsulfanylphenoxy)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(4-methylsulfanylphenoxy)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(4-methylsulfanylphenoxy)-3-pyridinyl]prop-2-enoic acid is CSc1ccc(Oc2ccc(/C=C/C(=O)O)cn2)cc1.
What is the InChIKey of (E)-3-[6-(4-methylsulfanylphenoxy)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is IPTYMDIRFPNVRH-YCRREMRBSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-20-13-6-4-12(5-7-13)19-14-8-2-11(10-16-14)3-9-15(17)18/h2-10H,1H3,(H,17,18)/b9-3+.
What are the key properties of (E)-3-[6-(4-methylsulfanylphenoxy)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-(4-methylsulfanylphenoxy)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 287.34 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(4-methylsulfanylphenoxy)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80632893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).