2-phenacylsulfanylpyridine-4-carboxylic acid

C14H11NO3S — CID 902074

IUPAC2-phenacylsulfanylpyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(SCC(=O)c2ccccc2)c1
InChIInChI=1S/C14H11NO3S/c16-12(10-4-2-1-3-5-10)9-19-13-8-11(14(17)18)6-7-15-13/h1-8H,9H2,(H,17,18)
InChIKeyPZKVWVYTSBZQJQ-UHFFFAOYSA-N
MW273.31 g/mol
LogP2.75
Rot. Bonds5

About 2-phenacylsulfanylpyridine-4-carboxylic acid

2-phenacylsulfanylpyridine-4-carboxylic acid (PubChem CID 902074) has the molecular formula C14H11NO3S and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-phenacylsulfanylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-phenacylsulfanylpyridine-4-carboxylic acid
PubChem CID902074
Molecular FormulaC14H11NO3S
Molecular Weight273.31 g/mol
Exact Mass273.05
IUPAC Name2-phenacylsulfanylpyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(SCC(=O)c2ccccc2)c1
InChIInChI=1S/C14H11NO3S/c16-12(10-4-2-1-3-5-10)9-19-13-8-11(14(17)18)6-7-15-13/h1-8H,9H2,(H,17,18)
InChIKeyPZKVWVYTSBZQJQ-UHFFFAOYSA-N
XLogP2.75
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenacylsulfanylpyridine-4-carboxylic acid?
The IUPAC name of 2-phenacylsulfanylpyridine-4-carboxylic acid (CID 902074) is 2-phenacylsulfanylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-phenacylsulfanylpyridine-4-carboxylic acid?
The canonical SMILES for 2-phenacylsulfanylpyridine-4-carboxylic acid is O=C(O)c1ccnc(SCC(=O)c2ccccc2)c1.
What is the InChIKey of 2-phenacylsulfanylpyridine-4-carboxylic acid?
The InChIKey is PZKVWVYTSBZQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3S/c16-12(10-4-2-1-3-5-10)9-19-13-8-11(14(17)18)6-7-15-13/h1-8H,9H2,(H,17,18).
What are the key properties of 2-phenacylsulfanylpyridine-4-carboxylic acid?
2-phenacylsulfanylpyridine-4-carboxylic acid has a molecular weight of 273.31 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenacylsulfanylpyridine-4-carboxylic acid is sourced from PubChem (CID 902074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).