2-(2-phenoxyethylsulfanyl)pyridine-3-carboxylic acid

C14H13NO3S — CID 43238191

IUPAC2-(2-phenoxyethylsulfanyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SCCOc1ccccc1
InChIInChI=1S/C14H13NO3S/c16-14(17)12-7-4-8-15-13(12)19-10-9-18-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,16,17)
InChIKeyYKYDZVLTMMGLFH-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.95
Rot. Bonds6

About 2-(2-phenoxyethylsulfanyl)pyridine-3-carboxylic acid

2-(2-phenoxyethylsulfanyl)pyridine-3-carboxylic acid (PubChem CID 43238191) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-(2-phenoxyethylsulfanyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-phenoxyethylsulfanyl)pyridine-3-carboxylic acid
PubChem CID43238191
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name2-(2-phenoxyethylsulfanyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SCCOc1ccccc1
InChIInChI=1S/C14H13NO3S/c16-14(17)12-7-4-8-15-13(12)19-10-9-18-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,16,17)
InChIKeyYKYDZVLTMMGLFH-UHFFFAOYSA-N
XLogP2.95
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyridine-3-carboxylic acid
CID 112587932
2-(2-fluoroethylsulfanyl)pyridine-3-carboxylic acid
CID 80700083
2-(2-aminoethylsulfanyl)pyridine-3-carboxylic acid;hydrochloride
CID 70452935
2-[2-(3-methoxypropoxy)ethylsulfanyl]pyridine-3-carboxylic acid
CID 103177403
2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyridine-3-carboxylic acid
CID 43240998
2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carboxylic acid
CID 63265060
2-but-3-ynylsulfanylpyridine-3-carboxylic acid
CID 24691069
2-(3-phenoxypropanoylamino)pyridine-3-carboxylic acid
CID 63654084
2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyridine-3-carboxylic acid
CID 82889436
2-[2-(2-nitrophenyl)ethylsulfanyl]pyridine-3-carboxylic acid
CID 63062958
2-[(3-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 859340
2-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpyridine-3-carboxylic acid
CID 45446465

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenoxyethylsulfanyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(2-phenoxyethylsulfanyl)pyridine-3-carboxylic acid (CID 43238191) is 2-(2-phenoxyethylsulfanyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(2-phenoxyethylsulfanyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(2-phenoxyethylsulfanyl)pyridine-3-carboxylic acid is O=C(O)c1cccnc1SCCOc1ccccc1.
What is the InChIKey of 2-(2-phenoxyethylsulfanyl)pyridine-3-carboxylic acid?
The InChIKey is YKYDZVLTMMGLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c16-14(17)12-7-4-8-15-13(12)19-10-9-18-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,16,17).
What are the key properties of 2-(2-phenoxyethylsulfanyl)pyridine-3-carboxylic acid?
2-(2-phenoxyethylsulfanyl)pyridine-3-carboxylic acid has a molecular weight of 275.33 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenoxyethylsulfanyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 43238191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).