3-pentylsulfanylpyridazine-4-carboxylic acid

C10H14N2O2S — CID 107757902

IUPAC3-pentylsulfanylpyridazine-4-carboxylic acid
SMILESCCCCCSc1nnccc1C(=O)O
InChIInChI=1S/C10H14N2O2S/c1-2-3-4-7-15-9-8(10(13)14)5-6-11-12-9/h5-6H,2-4,7H2,1H3,(H,13,14)
InChIKeyPPYXGEOPOUZYIG-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.46
Rot. Bonds6

About 3-pentylsulfanylpyridazine-4-carboxylic acid

3-pentylsulfanylpyridazine-4-carboxylic acid (PubChem CID 107757902) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-pentylsulfanylpyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-pentylsulfanylpyridazine-4-carboxylic acid
PubChem CID107757902
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name3-pentylsulfanylpyridazine-4-carboxylic acid
SMILESCCCCCSc1nnccc1C(=O)O
InChIInChI=1S/C10H14N2O2S/c1-2-3-4-7-15-9-8(10(13)14)5-6-11-12-9/h5-6H,2-4,7H2,1H3,(H,13,14)
InChIKeyPPYXGEOPOUZYIG-UHFFFAOYSA-N
XLogP2.46
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pentylsulfanylpyridazine-4-carboxylic acid?
The IUPAC name of 3-pentylsulfanylpyridazine-4-carboxylic acid (CID 107757902) is 3-pentylsulfanylpyridazine-4-carboxylic acid.
What is the SMILES notation for 3-pentylsulfanylpyridazine-4-carboxylic acid?
The canonical SMILES for 3-pentylsulfanylpyridazine-4-carboxylic acid is CCCCCSc1nnccc1C(=O)O.
What is the InChIKey of 3-pentylsulfanylpyridazine-4-carboxylic acid?
The InChIKey is PPYXGEOPOUZYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-2-3-4-7-15-9-8(10(13)14)5-6-11-12-9/h5-6H,2-4,7H2,1H3,(H,13,14).
What are the key properties of 3-pentylsulfanylpyridazine-4-carboxylic acid?
3-pentylsulfanylpyridazine-4-carboxylic acid has a molecular weight of 226.30 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentylsulfanylpyridazine-4-carboxylic acid is sourced from PubChem (CID 107757902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).