6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid

C13H11ClN2O2S — CID 106903508

IUPAC6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
SMILESNc1ccc(SCc2cccc(C(=O)O)n2)c(Cl)c1
InChIInChI=1S/C13H11ClN2O2S/c14-10-6-8(15)4-5-12(10)19-7-9-2-1-3-11(16-9)13(17)18/h1-6H,7,15H2,(H,17,18)
InChIKeyMWWKWZITYHONOG-UHFFFAOYSA-N
MW294.76 g/mol
LogP3.31
Rot. Bonds4

About 6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid

6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid (PubChem CID 106903508) has the molecular formula C13H11ClN2O2S and a molecular weight of 294.76 g/mol. Its IUPAC name is 6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
PubChem CID106903508
Molecular FormulaC13H11ClN2O2S
Molecular Weight294.76 g/mol
Exact Mass294.02
IUPAC Name6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
SMILESNc1ccc(SCc2cccc(C(=O)O)n2)c(Cl)c1
InChIInChI=1S/C13H11ClN2O2S/c14-10-6-8(15)4-5-12(10)19-7-9-2-1-3-11(16-9)13(17)18/h1-6H,7,15H2,(H,17,18)
InChIKeyMWWKWZITYHONOG-UHFFFAOYSA-N
XLogP3.31
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate
CID 106903876
6-[(4-amino-2-bromophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106903581
3-chloro-4-(pyridin-2-ylmethylsulfanyl)aniline
CID 19814400
4-[(3-aminophenyl)methylsulfanyl]-3-chloroaniline
CID 113274190
3-chloro-4-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]aniline
CID 43305073
2-[(4-amino-2-chlorophenyl)sulfanylmethyl]benzamide
CID 43305543
6-[(4-amino-2-chlorophenyl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 43305266
6-(2,3-dihydroxypropylsulfanylmethyl)pyridine-2-carboxylic acid
CID 106903570
3-chloro-4-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline
CID 103054963
1-[2-(4-amino-2-chlorophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 61319665
4-[(4-amino-2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 55054156
methyl 6-[(2-amino-5-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate
CID 106903905

Frequently Asked Questions

What is the IUPAC name of 6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid (CID 106903508) is 6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid is Nc1ccc(SCc2cccc(C(=O)O)n2)c(Cl)c1.
What is the InChIKey of 6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid?
The InChIKey is MWWKWZITYHONOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2S/c14-10-6-8(15)4-5-12(10)19-7-9-2-1-3-11(16-9)13(17)18/h1-6H,7,15H2,(H,17,18).
What are the key properties of 6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid?
6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid has a molecular weight of 294.76 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 106903508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).