2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-6-nitrobenzoic acid

C13H9ClN2O4S — CID 104825249

IUPAC2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-6-nitrobenzoic acid
SMILESO=C(O)c1c(CSc2ncccc2Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H9ClN2O4S/c14-9-4-2-6-15-12(9)21-7-8-3-1-5-10(16(19)20)11(8)13(17)18/h1-6H,7H2,(H,17,18)
InChIKeyIJGJQDBPLZQOKX-UHFFFAOYSA-N
MW324.75 g/mol
LogP3.63
Rot. Bonds5

About 2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-6-nitrobenzoic acid

2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-6-nitrobenzoic acid (PubChem CID 104825249) has the molecular formula C13H9ClN2O4S and a molecular weight of 324.75 g/mol. Its IUPAC name is 2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-6-nitrobenzoic acid
PubChem CID104825249
Molecular FormulaC13H9ClN2O4S
Molecular Weight324.75 g/mol
Exact Mass324.00
IUPAC Name2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-6-nitrobenzoic acid
SMILESO=C(O)c1c(CSc2ncccc2Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H9ClN2O4S/c14-9-4-2-6-15-12(9)21-7-8-3-1-5-10(16(19)20)11(8)13(17)18/h1-6H,7H2,(H,17,18)
InChIKeyIJGJQDBPLZQOKX-UHFFFAOYSA-N
XLogP3.63
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.75
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chlorophenyl)methylsulfanyl]-3-nitropyridine
CID 133273785
2-nitro-6-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
CID 106920733
2-[(3-chloro-2-pyridinyl)sulfanyl]-3-nitrobenzoic acid
CID 115932605
2-chloro-6-nitrobenzoic acid
CID 170923318
2-[(4-methylphenyl)sulfanylmethyl]-6-nitrobenzoic acid
CID 104825186
2-[(4-bromophenyl)sulfanylmethyl]-6-nitrobenzoic acid
CID 104825201
2-[2-(2-nitrophenyl)ethylsulfanyl]pyridine-3-carboxylic acid
CID 63062958
2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-chloropyridine
CID 115558295
[2-[(3-bromo-2-pyridinyl)sulfanylmethyl]-6-nitrophenyl]hydrazine
CID 107353493
2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-6-nitrobenzoic acid
CID 104825217
2-(3-aminopropylsulfanylmethyl)-6-nitrobenzoic acid
CID 113457428
3-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrobenzoic acid
CID 115542669

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-6-nitrobenzoic acid (CID 104825249) is 2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-6-nitrobenzoic acid is O=C(O)c1c(CSc2ncccc2Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-6-nitrobenzoic acid?
The InChIKey is IJGJQDBPLZQOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O4S/c14-9-4-2-6-15-12(9)21-7-8-3-1-5-10(16(19)20)11(8)13(17)18/h1-6H,7H2,(H,17,18).
What are the key properties of 2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-6-nitrobenzoic acid?
2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-6-nitrobenzoic acid has a molecular weight of 324.75 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-6-nitrobenzoic acid is sourced from PubChem (CID 104825249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).