6-butylsulfanyl-3-chloropyridine-2-carboxylic acid

C10H12ClNO2S — CID 43615633

IUPAC6-butylsulfanyl-3-chloropyridine-2-carboxylic acid
SMILESCCCCSc1ccc(Cl)c(C(=O)O)n1
InChIInChI=1S/C10H12ClNO2S/c1-2-3-6-15-8-5-4-7(11)9(12-8)10(13)14/h4-5H,2-3,6H2,1H3,(H,13,14)
InChIKeyBJUJHNQEKNQDSM-UHFFFAOYSA-N
MW245.73 g/mol
LogP3.33
Rot. Bonds5

About 6-butylsulfanyl-3-chloropyridine-2-carboxylic acid

6-butylsulfanyl-3-chloropyridine-2-carboxylic acid (PubChem CID 43615633) has the molecular formula C10H12ClNO2S and a molecular weight of 245.73 g/mol. Its IUPAC name is 6-butylsulfanyl-3-chloropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-butylsulfanyl-3-chloropyridine-2-carboxylic acid
PubChem CID43615633
Molecular FormulaC10H12ClNO2S
Molecular Weight245.73 g/mol
Exact Mass245.03
IUPAC Name6-butylsulfanyl-3-chloropyridine-2-carboxylic acid
SMILESCCCCSc1ccc(Cl)c(C(=O)O)n1
InChIInChI=1S/C10H12ClNO2S/c1-2-3-6-15-8-5-4-7(11)9(12-8)10(13)14/h4-5H,2-3,6H2,1H3,(H,13,14)
InChIKeyBJUJHNQEKNQDSM-UHFFFAOYSA-N
XLogP3.33
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-butylsulfanyl-3-chloropyridine-2-carboxylic acid?
The IUPAC name of 6-butylsulfanyl-3-chloropyridine-2-carboxylic acid (CID 43615633) is 6-butylsulfanyl-3-chloropyridine-2-carboxylic acid.
What is the SMILES notation for 6-butylsulfanyl-3-chloropyridine-2-carboxylic acid?
The canonical SMILES for 6-butylsulfanyl-3-chloropyridine-2-carboxylic acid is CCCCSc1ccc(Cl)c(C(=O)O)n1.
What is the InChIKey of 6-butylsulfanyl-3-chloropyridine-2-carboxylic acid?
The InChIKey is BJUJHNQEKNQDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2S/c1-2-3-6-15-8-5-4-7(11)9(12-8)10(13)14/h4-5H,2-3,6H2,1H3,(H,13,14).
What are the key properties of 6-butylsulfanyl-3-chloropyridine-2-carboxylic acid?
6-butylsulfanyl-3-chloropyridine-2-carboxylic acid has a molecular weight of 245.73 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylsulfanyl-3-chloropyridine-2-carboxylic acid is sourced from PubChem (CID 43615633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).