2-[(2-chloroquinolin-3-yl)methylsulfanyl]butanoic acid

C14H14ClNO2S — CID 105353050

IUPAC2-[(2-chloroquinolin-3-yl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1cc2ccccc2nc1Cl)C(=O)O
InChIInChI=1S/C14H14ClNO2S/c1-2-12(14(17)18)19-8-10-7-9-5-3-4-6-11(9)16-13(10)15/h3-7,12H,2,8H2,1H3,(H,17,18)
InChIKeyLLFHBFFRDGCXOM-UHFFFAOYSA-N
MW295.79 g/mol
LogP3.98
Rot. Bonds5

About 2-[(2-chloroquinolin-3-yl)methylsulfanyl]butanoic acid

2-[(2-chloroquinolin-3-yl)methylsulfanyl]butanoic acid (PubChem CID 105353050) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is 2-[(2-chloroquinolin-3-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(2-chloroquinolin-3-yl)methylsulfanyl]butanoic acid
PubChem CID105353050
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Name2-[(2-chloroquinolin-3-yl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1cc2ccccc2nc1Cl)C(=O)O
InChIInChI=1S/C14H14ClNO2S/c1-2-12(14(17)18)19-8-10-7-9-5-3-4-6-11(9)16-13(10)15/h3-7,12H,2,8H2,1H3,(H,17,18)
InChIKeyLLFHBFFRDGCXOM-UHFFFAOYSA-N
XLogP3.98
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2-chloroquinolin-3-yl)methylsulfanyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroquinolin-3-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-[(2-chloroquinolin-3-yl)methylsulfanyl]butanoic acid (CID 105353050) is 2-[(2-chloroquinolin-3-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[(2-chloroquinolin-3-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-[(2-chloroquinolin-3-yl)methylsulfanyl]butanoic acid is CCC(SCc1cc2ccccc2nc1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chloroquinolin-3-yl)methylsulfanyl]butanoic acid?
The InChIKey is LLFHBFFRDGCXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c1-2-12(14(17)18)19-8-10-7-9-5-3-4-6-11(9)16-13(10)15/h3-7,12H,2,8H2,1H3,(H,17,18).
What are the key properties of 2-[(2-chloroquinolin-3-yl)methylsulfanyl]butanoic acid?
2-[(2-chloroquinolin-3-yl)methylsulfanyl]butanoic acid has a molecular weight of 295.79 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroquinolin-3-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 105353050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).