2-[(3-cyanophenyl)methylsulfanyl]pyridine-4-carboxylic acid

C14H10N2O2S — CID 61300468

IUPAC2-[(3-cyanophenyl)methylsulfanyl]pyridine-4-carboxylic acid
SMILESN#Cc1cccc(CSc2cc(C(=O)O)ccn2)c1
InChIInChI=1S/C14H10N2O2S/c15-8-10-2-1-3-11(6-10)9-19-13-7-12(14(17)18)4-5-16-13/h1-7H,9H2,(H,17,18)
InChIKeyKGQGKCSZDIIVLM-UHFFFAOYSA-N
MW270.31 g/mol
LogP2.94
Rot. Bonds4

About 2-[(3-cyanophenyl)methylsulfanyl]pyridine-4-carboxylic acid

2-[(3-cyanophenyl)methylsulfanyl]pyridine-4-carboxylic acid (PubChem CID 61300468) has the molecular formula C14H10N2O2S and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methylsulfanyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methylsulfanyl]pyridine-4-carboxylic acid
PubChem CID61300468
Molecular FormulaC14H10N2O2S
Molecular Weight270.31 g/mol
Exact Mass270.05
IUPAC Name2-[(3-cyanophenyl)methylsulfanyl]pyridine-4-carboxylic acid
SMILESN#Cc1cccc(CSc2cc(C(=O)O)ccn2)c1
InChIInChI=1S/C14H10N2O2S/c15-8-10-2-1-3-11(6-10)9-19-13-7-12(14(17)18)4-5-16-13/h1-7H,9H2,(H,17,18)
InChIKeyKGQGKCSZDIIVLM-UHFFFAOYSA-N
XLogP2.94
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-(thiophen-3-ylmethylsulfanyl)pyridine-4-carboxylic acid
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2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetic acid
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2-[(4-methoxyphenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61300099
2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]pyridine-4-carbonitrile
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3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
2-(4-cyanobutylsulfanyl)pyridine-4-carboxylic acid
CID 61301256
3-cyanobenzoic acid;silver
CID 88821173
3-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
CID 60552938
2-[(6-cyano-2-pyridinyl)sulfanyl]pyridine-4-carboxylic acid
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3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methylsulfanyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(3-cyanophenyl)methylsulfanyl]pyridine-4-carboxylic acid (CID 61300468) is 2-[(3-cyanophenyl)methylsulfanyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(3-cyanophenyl)methylsulfanyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(3-cyanophenyl)methylsulfanyl]pyridine-4-carboxylic acid is N#Cc1cccc(CSc2cc(C(=O)O)ccn2)c1.
What is the InChIKey of 2-[(3-cyanophenyl)methylsulfanyl]pyridine-4-carboxylic acid?
The InChIKey is KGQGKCSZDIIVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2S/c15-8-10-2-1-3-11(6-10)9-19-13-7-12(14(17)18)4-5-16-13/h1-7H,9H2,(H,17,18).
What are the key properties of 2-[(3-cyanophenyl)methylsulfanyl]pyridine-4-carboxylic acid?
2-[(3-cyanophenyl)methylsulfanyl]pyridine-4-carboxylic acid has a molecular weight of 270.31 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methylsulfanyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 61300468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).