5-isocyano-6-propan-2-ylsulfanylpyridine-2-carboxylic acid

C10H10N2O2S — CID 58137630

IUPAC5-isocyano-6-propan-2-ylsulfanylpyridine-2-carboxylic acid
SMILES[C-]#[N+]c1ccc(C(=O)O)nc1SC(C)C
InChIInChI=1S/C10H10N2O2S/c1-6(2)15-9-7(11-3)4-5-8(12-9)10(13)14/h4-6H,1-2H3,(H,13,14)
InChIKeyUACTVJVUUDFRAP-UHFFFAOYSA-N
MW222.27 g/mol
LogP2.83
Rot. Bonds3

About 5-isocyano-6-propan-2-ylsulfanylpyridine-2-carboxylic acid

5-isocyano-6-propan-2-ylsulfanylpyridine-2-carboxylic acid (PubChem CID 58137630) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is 5-isocyano-6-propan-2-ylsulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-isocyano-6-propan-2-ylsulfanylpyridine-2-carboxylic acid
PubChem CID58137630
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Name5-isocyano-6-propan-2-ylsulfanylpyridine-2-carboxylic acid
SMILES[C-]#[N+]c1ccc(C(=O)O)nc1SC(C)C
InChIInChI=1S/C10H10N2O2S/c1-6(2)15-9-7(11-3)4-5-8(12-9)10(13)14/h4-6H,1-2H3,(H,13,14)
InChIKeyUACTVJVUUDFRAP-UHFFFAOYSA-N
XLogP2.83
TPSA54.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-isocyano-6-propan-2-ylsulfanylpyridine-2-carboxylic acid?
The IUPAC name of 5-isocyano-6-propan-2-ylsulfanylpyridine-2-carboxylic acid (CID 58137630) is 5-isocyano-6-propan-2-ylsulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-isocyano-6-propan-2-ylsulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 5-isocyano-6-propan-2-ylsulfanylpyridine-2-carboxylic acid is [C-]#[N+]c1ccc(C(=O)O)nc1SC(C)C.
What is the InChIKey of 5-isocyano-6-propan-2-ylsulfanylpyridine-2-carboxylic acid?
The InChIKey is UACTVJVUUDFRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c1-6(2)15-9-7(11-3)4-5-8(12-9)10(13)14/h4-6H,1-2H3,(H,13,14).
What are the key properties of 5-isocyano-6-propan-2-ylsulfanylpyridine-2-carboxylic acid?
5-isocyano-6-propan-2-ylsulfanylpyridine-2-carboxylic acid has a molecular weight of 222.27 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-6-propan-2-ylsulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 58137630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).