8-prop-2-enylsulfanylquinoline-5-carboxylic acid

C13H11NO2S — CID 14874954

IUPAC8-prop-2-enylsulfanylquinoline-5-carboxylic acid
SMILESC=CCSc1ccc(C(=O)O)c2cccnc12
InChIInChI=1S/C13H11NO2S/c1-2-8-17-11-6-5-10(13(15)16)9-4-3-7-14-12(9)11/h2-7H,1,8H2,(H,15,16)
InChIKeyKVLKABXOJQFELV-UHFFFAOYSA-N
MW245.30 g/mol
LogP3.21
Rot. Bonds4

About 8-prop-2-enylsulfanylquinoline-5-carboxylic acid

8-prop-2-enylsulfanylquinoline-5-carboxylic acid (PubChem CID 14874954) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is 8-prop-2-enylsulfanylquinoline-5-carboxylic acid.

Molecular Properties

Compound Name8-prop-2-enylsulfanylquinoline-5-carboxylic acid
PubChem CID14874954
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name8-prop-2-enylsulfanylquinoline-5-carboxylic acid
SMILESC=CCSc1ccc(C(=O)O)c2cccnc12
InChIInChI=1S/C13H11NO2S/c1-2-8-17-11-6-5-10(13(15)16)9-4-3-7-14-12(9)11/h2-7H,1,8H2,(H,15,16)
InChIKeyKVLKABXOJQFELV-UHFFFAOYSA-N
XLogP3.21
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-prop-2-enylsulfanylquinoline-5-carboxylic acid?
The IUPAC name of 8-prop-2-enylsulfanylquinoline-5-carboxylic acid (CID 14874954) is 8-prop-2-enylsulfanylquinoline-5-carboxylic acid.
What is the SMILES notation for 8-prop-2-enylsulfanylquinoline-5-carboxylic acid?
The canonical SMILES for 8-prop-2-enylsulfanylquinoline-5-carboxylic acid is C=CCSc1ccc(C(=O)O)c2cccnc12.
What is the InChIKey of 8-prop-2-enylsulfanylquinoline-5-carboxylic acid?
The InChIKey is KVLKABXOJQFELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S/c1-2-8-17-11-6-5-10(13(15)16)9-4-3-7-14-12(9)11/h2-7H,1,8H2,(H,15,16).
What are the key properties of 8-prop-2-enylsulfanylquinoline-5-carboxylic acid?
8-prop-2-enylsulfanylquinoline-5-carboxylic acid has a molecular weight of 245.30 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-prop-2-enylsulfanylquinoline-5-carboxylic acid is sourced from PubChem (CID 14874954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).