ethane;6-methylsulfanyl-5-nitropyridine-3-carboxylic acid

C9H12N2O4S — CID 145294948

IUPACethane;6-methylsulfanyl-5-nitropyridine-3-carboxylic acid
SMILESCC.CSc1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C7H6N2O4S.C2H6/c1-14-6-5(9(12)13)2-4(3-8-6)7(10)11;1-2/h2-3H,1H3,(H,10,11);1-2H3
InChIKeyIKJLNRVAEUCCBP-UHFFFAOYSA-N
MW244.27 g/mol
LogP2.44
Rot. Bonds3

About ethane;6-methylsulfanyl-5-nitropyridine-3-carboxylic acid

ethane;6-methylsulfanyl-5-nitropyridine-3-carboxylic acid (PubChem CID 145294948) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is ethane;6-methylsulfanyl-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Nameethane;6-methylsulfanyl-5-nitropyridine-3-carboxylic acid
PubChem CID145294948
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Nameethane;6-methylsulfanyl-5-nitropyridine-3-carboxylic acid
SMILESCC.CSc1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C7H6N2O4S.C2H6/c1-14-6-5(9(12)13)2-4(3-8-6)7(10)11;1-2/h2-3H,1H3,(H,10,11);1-2H3
InChIKeyIKJLNRVAEUCCBP-UHFFFAOYSA-N
XLogP2.44
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 52.44
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

6-butylsulfanyl-5-nitropyridine-3-carboxylic acid
CID 81439923
5-nitro-6-pyrazin-2-ylsulfanylpyridine-3-carboxylic acid
CID 81438978
5-nitro-6-pyridin-4-ylsulfanylpyridine-3-carboxylic acid
CID 81440204
6-(2,5-difluorophenyl)sulfanyl-5-nitropyridine-3-carboxylic acid
CID 81447801
6-(1-methylimidazol-2-yl)sulfanyl-5-nitropyridine-3-carboxylic acid
CID 81439467
6-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid
CID 81439089
6-(1H-imidazol-2-ylsulfanyl)-5-nitropyridine-3-carboxylic acid
CID 107779186
2-methylsulfanyl-3-nitro-5-(trifluoromethyl)pyridine
CID 125116609
6-methoxy-5-nitropyridine-3-carboxylic acid
CID 79001953
6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid
CID 81438979
6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid
CID 80502721
6-hydrazinyl-5-nitropyridine-3-carboxylic acid
CID 82862825

Frequently Asked Questions

What is the IUPAC name of ethane;6-methylsulfanyl-5-nitropyridine-3-carboxylic acid?
The IUPAC name of ethane;6-methylsulfanyl-5-nitropyridine-3-carboxylic acid (CID 145294948) is ethane;6-methylsulfanyl-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for ethane;6-methylsulfanyl-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for ethane;6-methylsulfanyl-5-nitropyridine-3-carboxylic acid is CC.CSc1ncc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of ethane;6-methylsulfanyl-5-nitropyridine-3-carboxylic acid?
The InChIKey is IKJLNRVAEUCCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O4S.C2H6/c1-14-6-5(9(12)13)2-4(3-8-6)7(10)11;1-2/h2-3H,1H3,(H,10,11);1-2H3.
What are the key properties of ethane;6-methylsulfanyl-5-nitropyridine-3-carboxylic acid?
ethane;6-methylsulfanyl-5-nitropyridine-3-carboxylic acid has a molecular weight of 244.27 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-methylsulfanyl-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 145294948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).