6-butylsulfanyl-5-nitropyridine-3-carboxylic acid

C10H12N2O4S — CID 81439923

IUPAC6-butylsulfanyl-5-nitropyridine-3-carboxylic acid
SMILESCCCCSc1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O4S/c1-2-3-4-17-9-8(12(15)16)5-7(6-11-9)10(13)14/h5-6H,2-4H2,1H3,(H,13,14)
InChIKeyORLRHBASSPZPOV-UHFFFAOYSA-N
MW256.28 g/mol
LogP2.58
Rot. Bonds6

About 6-butylsulfanyl-5-nitropyridine-3-carboxylic acid

6-butylsulfanyl-5-nitropyridine-3-carboxylic acid (PubChem CID 81439923) has the molecular formula C10H12N2O4S and a molecular weight of 256.28 g/mol. Its IUPAC name is 6-butylsulfanyl-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-butylsulfanyl-5-nitropyridine-3-carboxylic acid
PubChem CID81439923
Molecular FormulaC10H12N2O4S
Molecular Weight256.28 g/mol
Exact Mass256.05
IUPAC Name6-butylsulfanyl-5-nitropyridine-3-carboxylic acid
SMILESCCCCSc1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O4S/c1-2-3-4-17-9-8(12(15)16)5-7(6-11-9)10(13)14/h5-6H,2-4H2,1H3,(H,13,14)
InChIKeyORLRHBASSPZPOV-UHFFFAOYSA-N
XLogP2.58
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;6-methylsulfanyl-5-nitropyridine-3-carboxylic acid
CID 145294948
3-nitro-4-pentylsulfanylbenzoic acid
CID 70306198
4-methyl-3-nitro-5-pentylsulfanylbenzoic acid
CID 107747242
6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid
CID 81438979
5-nitro-6-pyridin-4-ylsulfanylpyridine-3-carboxylic acid
CID 81440204
5-nitro-6-pyrazin-2-ylsulfanylpyridine-3-carboxylic acid
CID 81438978
6-butan-2-yloxy-5-nitropyridine-3-carboxylic acid
CID 81437892
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
6-methoxy-5-nitropyridine-3-carboxylic acid
CID 79001953

Frequently Asked Questions

What is the IUPAC name of 6-butylsulfanyl-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-butylsulfanyl-5-nitropyridine-3-carboxylic acid (CID 81439923) is 6-butylsulfanyl-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-butylsulfanyl-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-butylsulfanyl-5-nitropyridine-3-carboxylic acid is CCCCSc1ncc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 6-butylsulfanyl-5-nitropyridine-3-carboxylic acid?
The InChIKey is ORLRHBASSPZPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4S/c1-2-3-4-17-9-8(12(15)16)5-7(6-11-9)10(13)14/h5-6H,2-4H2,1H3,(H,13,14).
What are the key properties of 6-butylsulfanyl-5-nitropyridine-3-carboxylic acid?
6-butylsulfanyl-5-nitropyridine-3-carboxylic acid has a molecular weight of 256.28 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylsulfanyl-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 81439923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).