2-[(1-methylimidazol-2-yl)methylsulfanyl]pyridine-3-carboxylic acid

C11H11N3O2S — CID 8006541

IUPAC2-[(1-methylimidazol-2-yl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESCn1ccnc1CSc1ncccc1C(=O)O
InChIInChI=1S/C11H11N3O2S/c1-14-6-5-12-9(14)7-17-10-8(11(15)16)3-2-4-13-10/h2-6H,7H2,1H3,(H,15,16)
InChIKeyFEULECGSDUKZGP-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.81
Rot. Bonds4

About 2-[(1-methylimidazol-2-yl)methylsulfanyl]pyridine-3-carboxylic acid

2-[(1-methylimidazol-2-yl)methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 8006541) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 2-[(1-methylimidazol-2-yl)methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(1-methylimidazol-2-yl)methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID8006541
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name2-[(1-methylimidazol-2-yl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESCn1ccnc1CSc1ncccc1C(=O)O
InChIInChI=1S/C11H11N3O2S/c1-14-6-5-12-9(14)7-17-10-8(11(15)16)3-2-4-13-10/h2-6H,7H2,1H3,(H,15,16)
InChIKeyFEULECGSDUKZGP-UHFFFAOYSA-N
XLogP1.81
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylimidazol-2-yl)methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(1-methylimidazol-2-yl)methylsulfanyl]pyridine-3-carboxylic acid (CID 8006541) is 2-[(1-methylimidazol-2-yl)methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(1-methylimidazol-2-yl)methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(1-methylimidazol-2-yl)methylsulfanyl]pyridine-3-carboxylic acid is Cn1ccnc1CSc1ncccc1C(=O)O.
What is the InChIKey of 2-[(1-methylimidazol-2-yl)methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is FEULECGSDUKZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-14-6-5-12-9(14)7-17-10-8(11(15)16)3-2-4-13-10/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 2-[(1-methylimidazol-2-yl)methylsulfanyl]pyridine-3-carboxylic acid?
2-[(1-methylimidazol-2-yl)methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 249.30 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylimidazol-2-yl)methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 8006541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).