4-pyridin-3-ylsulfanylbenzoic acid

C12H9NO2S — CID 67179275

IUPAC4-pyridin-3-ylsulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2cccnc2)cc1
InChIInChI=1S/C12H9NO2S/c14-12(15)9-3-5-10(6-4-9)16-11-2-1-7-13-8-11/h1-8H,(H,14,15)
InChIKeyHVUILAGJAPNLGY-UHFFFAOYSA-N
MW231.28 g/mol
LogP2.93
Rot. Bonds3

About 4-pyridin-3-ylsulfanylbenzoic acid

4-pyridin-3-ylsulfanylbenzoic acid (PubChem CID 67179275) has the molecular formula C12H9NO2S and a molecular weight of 231.28 g/mol. Its IUPAC name is 4-pyridin-3-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-pyridin-3-ylsulfanylbenzoic acid
PubChem CID67179275
Molecular FormulaC12H9NO2S
Molecular Weight231.28 g/mol
Exact Mass231.04
IUPAC Name4-pyridin-3-ylsulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2cccnc2)cc1
InChIInChI=1S/C12H9NO2S/c14-12(15)9-3-5-10(6-4-9)16-11-2-1-7-13-8-11/h1-8H,(H,14,15)
InChIKeyHVUILAGJAPNLGY-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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Related Compounds

CID 157283677
CID 157283677
nickel;pyridine-3-carboxylic acid
CID 174049937
4-carbamoylbenzoic acid;pyridine-3-carboxamide
CID 70159642
ethane;1-methylpiperidine;(4-pyridin-3-ylsulfanylphenyl)-pyrrolidin-1-ylmethanone
CID 143389522
calcium;hydride;pyridine-3-carboxylic acid
CID 173013176
2-aminoacetic acid;bis(pyridine-3-carboxylic acid)
CID 146402763
4-pyridin-3-ylbenzoic acid;hydrochloride
CID 69483183
4-pyridin-3-yloxybenzoic acid
CID 22261667
4-aminobenzoic acid;pyridine-3-carboxamide
CID 23082444
silver;bis(pyridine-3-carboxylic acid);perchlorate
CID 139075999
4-[(5-methylsulfonyl-3-pyridinyl)sulfanyl]benzoic acid
CID 166794031
4-(pyridin-3-ylamino)benzoic acid
CID 62231528

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-3-ylsulfanylbenzoic acid?
The IUPAC name of 4-pyridin-3-ylsulfanylbenzoic acid (CID 67179275) is 4-pyridin-3-ylsulfanylbenzoic acid.
What is the SMILES notation for 4-pyridin-3-ylsulfanylbenzoic acid?
The canonical SMILES for 4-pyridin-3-ylsulfanylbenzoic acid is O=C(O)c1ccc(Sc2cccnc2)cc1.
What is the InChIKey of 4-pyridin-3-ylsulfanylbenzoic acid?
The InChIKey is HVUILAGJAPNLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2S/c14-12(15)9-3-5-10(6-4-9)16-11-2-1-7-13-8-11/h1-8H,(H,14,15).
What are the key properties of 4-pyridin-3-ylsulfanylbenzoic acid?
4-pyridin-3-ylsulfanylbenzoic 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 4-pyridin-3-ylsulfanylbenzoic acid is sourced from PubChem (CID 67179275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).