6-chloro-2-(cyclopentylmethylsulfanyl)pyridine-3-carboxylic acid

C12H14ClNO2S — CID 55184363

IUPAC6-chloro-2-(cyclopentylmethylsulfanyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Cl)nc1SCC1CCCC1
InChIInChI=1S/C12H14ClNO2S/c13-10-6-5-9(12(15)16)11(14-10)17-7-8-3-1-2-4-8/h5-6,8H,1-4,7H2,(H,15,16)
InChIKeyIVUVLBDAFKTDIW-UHFFFAOYSA-N
MW271.77 g/mol
LogP3.72
Rot. Bonds4

About 6-chloro-2-(cyclopentylmethylsulfanyl)pyridine-3-carboxylic acid

6-chloro-2-(cyclopentylmethylsulfanyl)pyridine-3-carboxylic acid (PubChem CID 55184363) has the molecular formula C12H14ClNO2S and a molecular weight of 271.77 g/mol. Its IUPAC name is 6-chloro-2-(cyclopentylmethylsulfanyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-(cyclopentylmethylsulfanyl)pyridine-3-carboxylic acid
PubChem CID55184363
Molecular FormulaC12H14ClNO2S
Molecular Weight271.77 g/mol
Exact Mass271.04
IUPAC Name6-chloro-2-(cyclopentylmethylsulfanyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Cl)nc1SCC1CCCC1
InChIInChI=1S/C12H14ClNO2S/c13-10-6-5-9(12(15)16)11(14-10)17-7-8-3-1-2-4-8/h5-6,8H,1-4,7H2,(H,15,16)
InChIKeyIVUVLBDAFKTDIW-UHFFFAOYSA-N
XLogP3.72
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(cyclopentylmethylsulfanyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-2-(cyclopentylmethylsulfanyl)pyridine-3-carboxylic acid (CID 55184363) is 6-chloro-2-(cyclopentylmethylsulfanyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-(cyclopentylmethylsulfanyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-(cyclopentylmethylsulfanyl)pyridine-3-carboxylic acid is O=C(O)c1ccc(Cl)nc1SCC1CCCC1.
What is the InChIKey of 6-chloro-2-(cyclopentylmethylsulfanyl)pyridine-3-carboxylic acid?
The InChIKey is IVUVLBDAFKTDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2S/c13-10-6-5-9(12(15)16)11(14-10)17-7-8-3-1-2-4-8/h5-6,8H,1-4,7H2,(H,15,16).
What are the key properties of 6-chloro-2-(cyclopentylmethylsulfanyl)pyridine-3-carboxylic acid?
6-chloro-2-(cyclopentylmethylsulfanyl)pyridine-3-carboxylic acid has a molecular weight of 271.77 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(cyclopentylmethylsulfanyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 55184363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).