5-(3-chloropropylsulfanyl)pyridine-2-carboxylic acid

C9H10ClNO2S — CID 3052395

IUPAC5-(3-chloropropylsulfanyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(SCCCCl)cn1
InChIInChI=1S/C9H10ClNO2S/c10-4-1-5-14-7-2-3-8(9(12)13)11-6-7/h2-3,6H,1,4-5H2,(H,12,13)
InChIKeyFKKZJKIJCRUTPO-UHFFFAOYSA-N
MW231.70 g/mol
LogP2.50
Rot. Bonds5

About 5-(3-chloropropylsulfanyl)pyridine-2-carboxylic acid

5-(3-chloropropylsulfanyl)pyridine-2-carboxylic acid (PubChem CID 3052395) has the molecular formula C9H10ClNO2S and a molecular weight of 231.70 g/mol. Its IUPAC name is 5-(3-chloropropylsulfanyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloropropylsulfanyl)pyridine-2-carboxylic acid
PubChem CID3052395
Molecular FormulaC9H10ClNO2S
Molecular Weight231.70 g/mol
Exact Mass231.01
IUPAC Name5-(3-chloropropylsulfanyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(SCCCCl)cn1
InChIInChI=1S/C9H10ClNO2S/c10-4-1-5-14-7-2-3-8(9(12)13)11-6-7/h2-3,6H,1,4-5H2,(H,12,13)
InChIKeyFKKZJKIJCRUTPO-UHFFFAOYSA-N
XLogP2.50
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.70
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloropropylsulfanyl)pyridine-2-carboxylic acid?
The IUPAC name of 5-(3-chloropropylsulfanyl)pyridine-2-carboxylic acid (CID 3052395) is 5-(3-chloropropylsulfanyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-(3-chloropropylsulfanyl)pyridine-2-carboxylic acid?
The canonical SMILES for 5-(3-chloropropylsulfanyl)pyridine-2-carboxylic acid is O=C(O)c1ccc(SCCCCl)cn1.
What is the InChIKey of 5-(3-chloropropylsulfanyl)pyridine-2-carboxylic acid?
The InChIKey is FKKZJKIJCRUTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2S/c10-4-1-5-14-7-2-3-8(9(12)13)11-6-7/h2-3,6H,1,4-5H2,(H,12,13).
What are the key properties of 5-(3-chloropropylsulfanyl)pyridine-2-carboxylic acid?
5-(3-chloropropylsulfanyl)pyridine-2-carboxylic acid has a molecular weight of 231.70 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloropropylsulfanyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 3052395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).