8-hexylsulfanylquinoline-5-carboxylic acid

C16H19NO2S — CID 14874955

IUPAC8-hexylsulfanylquinoline-5-carboxylic acid
SMILESCCCCCCSc1ccc(C(=O)O)c2cccnc12
InChIInChI=1S/C16H19NO2S/c1-2-3-4-5-11-20-14-9-8-13(16(18)19)12-7-6-10-17-15(12)14/h6-10H,2-5,11H2,1H3,(H,18,19)
InChIKeyCRLSBWKPZWUVDI-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.61
Rot. Bonds7

About 8-hexylsulfanylquinoline-5-carboxylic acid

8-hexylsulfanylquinoline-5-carboxylic acid (PubChem CID 14874955) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 8-hexylsulfanylquinoline-5-carboxylic acid.

Molecular Properties

Compound Name8-hexylsulfanylquinoline-5-carboxylic acid
PubChem CID14874955
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name8-hexylsulfanylquinoline-5-carboxylic acid
SMILESCCCCCCSc1ccc(C(=O)O)c2cccnc12
InChIInChI=1S/C16H19NO2S/c1-2-3-4-5-11-20-14-9-8-13(16(18)19)12-7-6-10-17-15(12)14/h6-10H,2-5,11H2,1H3,(H,18,19)
InChIKeyCRLSBWKPZWUVDI-UHFFFAOYSA-N
XLogP4.61
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.61
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 8-hexylsulfanylquinoline-5-carboxylic acid?
The IUPAC name of 8-hexylsulfanylquinoline-5-carboxylic acid (CID 14874955) is 8-hexylsulfanylquinoline-5-carboxylic acid.
What is the SMILES notation for 8-hexylsulfanylquinoline-5-carboxylic acid?
The canonical SMILES for 8-hexylsulfanylquinoline-5-carboxylic acid is CCCCCCSc1ccc(C(=O)O)c2cccnc12.
What is the InChIKey of 8-hexylsulfanylquinoline-5-carboxylic acid?
The InChIKey is CRLSBWKPZWUVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-2-3-4-5-11-20-14-9-8-13(16(18)19)12-7-6-10-17-15(12)14/h6-10H,2-5,11H2,1H3,(H,18,19).
What are the key properties of 8-hexylsulfanylquinoline-5-carboxylic acid?
8-hexylsulfanylquinoline-5-carboxylic acid has a molecular weight of 289.40 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hexylsulfanylquinoline-5-carboxylic acid is sourced from PubChem (CID 14874955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).