2-(3-pyridin-4-yl-2-sulfanylphenoxy)propanoic acid

C14H13NO3S — CID 135960883

IUPAC2-(3-pyridin-4-yl-2-sulfanylphenoxy)propanoic acid
SMILESCC(Oc1cccc(-c2ccncc2)c1S)C(=O)O
InChIInChI=1S/C14H13NO3S/c1-9(14(16)17)18-12-4-2-3-11(13(12)19)10-5-7-15-8-6-10/h2-9,19H,1H3,(H,16,17)
InChIKeyPNUMEGUFLPWMIP-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.89
Rot. Bonds4

About 2-(3-pyridin-4-yl-2-sulfanylphenoxy)propanoic acid

2-(3-pyridin-4-yl-2-sulfanylphenoxy)propanoic acid (PubChem CID 135960883) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-(3-pyridin-4-yl-2-sulfanylphenoxy)propanoic acid.

Molecular Properties

Compound Name2-(3-pyridin-4-yl-2-sulfanylphenoxy)propanoic acid
PubChem CID135960883
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name2-(3-pyridin-4-yl-2-sulfanylphenoxy)propanoic acid
SMILESCC(Oc1cccc(-c2ccncc2)c1S)C(=O)O
InChIInChI=1S/C14H13NO3S/c1-9(14(16)17)18-12-4-2-3-11(13(12)19)10-5-7-15-8-6-10/h2-9,19H,1H3,(H,16,17)
InChIKeyPNUMEGUFLPWMIP-UHFFFAOYSA-N
XLogP2.89
TPSA59.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(3-pyridin-4-yl-2-sulfanylphenoxy)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-isoquinolin-8-yloxypropanoic acid
CID 82580347
2-(2-fluoro-3-methylphenoxy)propanoic acid
CID 107655000
2-[2-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]propanoic acid
CID 82243185
(2S)-2-(1H-indazol-4-yloxy)propanoic acid
CID 137347017
2-(4-methylquinolin-8-yl)oxypropanoic acid
CID 82580360
2-[2-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]phenoxy]propanoic acid
CID 167765117
2-(2-methoxycarbonylphenoxy)propanoic acid
CID 117053908
2-(1,3-benzothiazol-4-yloxy)propanoic acid
CID 82190108
(3-phenyl-2-sulfanylphenyl) 2-methylprop-2-enoate
CID 139613270
2-[2-(5-methyl-1H-pyrazol-4-yl)phenoxy]propanoic acid
CID 122571803
2-pyridin-3-yloxypropanoic acid
CID 22668209
2-(2-ethoxyphenoxy)propanoic acid
CID 16771653

Frequently Asked Questions

What is the IUPAC name of 2-(3-pyridin-4-yl-2-sulfanylphenoxy)propanoic acid?
The IUPAC name of 2-(3-pyridin-4-yl-2-sulfanylphenoxy)propanoic acid (CID 135960883) is 2-(3-pyridin-4-yl-2-sulfanylphenoxy)propanoic acid.
What is the SMILES notation for 2-(3-pyridin-4-yl-2-sulfanylphenoxy)propanoic acid?
The canonical SMILES for 2-(3-pyridin-4-yl-2-sulfanylphenoxy)propanoic acid is CC(Oc1cccc(-c2ccncc2)c1S)C(=O)O.
What is the InChIKey of 2-(3-pyridin-4-yl-2-sulfanylphenoxy)propanoic acid?
The InChIKey is PNUMEGUFLPWMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-9(14(16)17)18-12-4-2-3-11(13(12)19)10-5-7-15-8-6-10/h2-9,19H,1H3,(H,16,17).
What are the key properties of 2-(3-pyridin-4-yl-2-sulfanylphenoxy)propanoic acid?
2-(3-pyridin-4-yl-2-sulfanylphenoxy)propanoic acid has a molecular weight of 275.33 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyridin-4-yl-2-sulfanylphenoxy)propanoic acid is sourced from PubChem (CID 135960883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).