2-phenylsulfanylpyridine-3-carboxylic acid

C12H9NO2S — CID 725029

IUPAC2-phenylsulfanylpyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1Sc1ccccc1
InChIInChI=1S/C12H9NO2S/c14-12(15)10-7-4-8-13-11(10)16-9-5-2-1-3-6-9/h1-8H,(H,14,15)
InChIKeyMGIDOIDQQMOYTH-UHFFFAOYSA-N
MW231.28 g/mol
LogP2.93
Rot. Bonds3

About 2-phenylsulfanylpyridine-3-carboxylic acid

2-phenylsulfanylpyridine-3-carboxylic acid (PubChem CID 725029) has the molecular formula C12H9NO2S and a molecular weight of 231.28 g/mol. Its IUPAC name is 2-phenylsulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-phenylsulfanylpyridine-3-carboxylic acid
PubChem CID725029
Molecular FormulaC12H9NO2S
Molecular Weight231.28 g/mol
Exact Mass231.04
IUPAC Name2-phenylsulfanylpyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1Sc1ccccc1
InChIInChI=1S/C12H9NO2S/c14-12(15)10-7-4-8-13-11(10)16-9-5-2-1-3-6-9/h1-8H,(H,14,15)
InChIKeyMGIDOIDQQMOYTH-UHFFFAOYSA-N
XLogP2.93
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-phenylsulfanylpyridine-3-carboxylic acid (CID 725029) is 2-phenylsulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-phenylsulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-phenylsulfanylpyridine-3-carboxylic acid is O=C(O)c1cccnc1Sc1ccccc1.
What is the InChIKey of 2-phenylsulfanylpyridine-3-carboxylic acid?
The InChIKey is MGIDOIDQQMOYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2S/c14-12(15)10-7-4-8-13-11(10)16-9-5-2-1-3-6-9/h1-8H,(H,14,15).
What are the key properties of 2-phenylsulfanylpyridine-3-carboxylic acid?
2-phenylsulfanylpyridine-3-carboxylic acid has a molecular weight of 231.28 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 725029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).