2-[(2-cyano-4-pyridinyl)sulfanyl]benzoic acid

C13H8N2O2S — CID 62926030

IUPAC2-[(2-cyano-4-pyridinyl)sulfanyl]benzoic acid
SMILESN#Cc1cc(Sc2ccccc2C(=O)O)ccn1
InChIInChI=1S/C13H8N2O2S/c14-8-9-7-10(5-6-15-9)18-12-4-2-1-3-11(12)13(16)17/h1-7H,(H,16,17)
InChIKeyWPNAEKJHQFBEQQ-UHFFFAOYSA-N
MW256.29 g/mol
LogP2.80
Rot. Bonds3

About 2-[(2-cyano-4-pyridinyl)sulfanyl]benzoic acid

2-[(2-cyano-4-pyridinyl)sulfanyl]benzoic acid (PubChem CID 62926030) has the molecular formula C13H8N2O2S and a molecular weight of 256.29 g/mol. Its IUPAC name is 2-[(2-cyano-4-pyridinyl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(2-cyano-4-pyridinyl)sulfanyl]benzoic acid
PubChem CID62926030
Molecular FormulaC13H8N2O2S
Molecular Weight256.29 g/mol
Exact Mass256.03
IUPAC Name2-[(2-cyano-4-pyridinyl)sulfanyl]benzoic acid
SMILESN#Cc1cc(Sc2ccccc2C(=O)O)ccn1
InChIInChI=1S/C13H8N2O2S/c14-8-9-7-10(5-6-15-9)18-12-4-2-1-3-11(12)13(16)17/h1-7H,(H,16,17)
InChIKeyWPNAEKJHQFBEQQ-UHFFFAOYSA-N
XLogP2.80
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4,6-diaminopyrimidin-2-yl)sulfanylpyridine-2-carbonitrile
CID 55156681
2-[(2-cyano-4-pyridinyl)sulfanyl]acetamide
CID 130489703
4-(2-fluorophenyl)sulfanylpyridine-2-carboxylic acid
CID 43143103
4-[(6-cyano-3-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
CID 113321077
2-(4-fluorophenyl)sulfanylbenzoic acid
CID 14418768
2-phenylsulfanylbenzoic acid;2-phenylsulfanylbenzoyl chloride
CID 161226077
2-(3-chloro-2-cyanophenyl)sulfanylbenzoic acid
CID 60678540
2-[(6-cyano-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 64588756
2-(4-cyanopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 107548795
4-(2-chloro-4-cyanophenyl)sulfanylpyridine-2-carboxylic acid
CID 79554643
2-(1-oxidopyridin-1-ium-4-yl)sulfanylbenzoic acid
CID 139086654
2-(pyrimidin-2-ylmethylsulfanyl)benzoic acid
CID 62699326

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyano-4-pyridinyl)sulfanyl]benzoic acid?
The IUPAC name of 2-[(2-cyano-4-pyridinyl)sulfanyl]benzoic acid (CID 62926030) is 2-[(2-cyano-4-pyridinyl)sulfanyl]benzoic acid.
What is the SMILES notation for 2-[(2-cyano-4-pyridinyl)sulfanyl]benzoic acid?
The canonical SMILES for 2-[(2-cyano-4-pyridinyl)sulfanyl]benzoic acid is N#Cc1cc(Sc2ccccc2C(=O)O)ccn1.
What is the InChIKey of 2-[(2-cyano-4-pyridinyl)sulfanyl]benzoic acid?
The InChIKey is WPNAEKJHQFBEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O2S/c14-8-9-7-10(5-6-15-9)18-12-4-2-1-3-11(12)13(16)17/h1-7H,(H,16,17).
What are the key properties of 2-[(2-cyano-4-pyridinyl)sulfanyl]benzoic acid?
2-[(2-cyano-4-pyridinyl)sulfanyl]benzoic acid has a molecular weight of 256.29 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyano-4-pyridinyl)sulfanyl]benzoic acid is sourced from PubChem (CID 62926030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).