6-(aminomethyl)-1-(sulfanylmethyl)-3,4-dihydroquinolin-2-one

C11H14N2OS — CID 115227916

IUPAC6-(aminomethyl)-1-(sulfanylmethyl)-3,4-dihydroquinolin-2-one
SMILESNCc1ccc2c(c1)CCC(=O)N2CS
InChIInChI=1S/C11H14N2OS/c12-6-8-1-3-10-9(5-8)2-4-11(14)13(10)7-15/h1,3,5,15H,2,4,6-7,12H2
InChIKeyYXDHYADWANRCIH-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.31
Rot. Bonds2

About 6-(aminomethyl)-1-(sulfanylmethyl)-3,4-dihydroquinolin-2-one

6-(aminomethyl)-1-(sulfanylmethyl)-3,4-dihydroquinolin-2-one (PubChem CID 115227916) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is 6-(aminomethyl)-1-(sulfanylmethyl)-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name6-(aminomethyl)-1-(sulfanylmethyl)-3,4-dihydroquinolin-2-one
PubChem CID115227916
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name6-(aminomethyl)-1-(sulfanylmethyl)-3,4-dihydroquinolin-2-one
SMILESNCc1ccc2c(c1)CCC(=O)N2CS
InChIInChI=1S/C11H14N2OS/c12-6-8-1-3-10-9(5-8)2-4-11(14)13(10)7-15/h1,3,5,15H,2,4,6-7,12H2
InChIKeyYXDHYADWANRCIH-UHFFFAOYSA-N
XLogP1.31
TPSA46.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-1-(sulfanylmethyl)-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-(aminomethyl)-1-(sulfanylmethyl)-3,4-dihydroquinolin-2-one (CID 115227916) is 6-(aminomethyl)-1-(sulfanylmethyl)-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-(aminomethyl)-1-(sulfanylmethyl)-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-(aminomethyl)-1-(sulfanylmethyl)-3,4-dihydroquinolin-2-one is NCc1ccc2c(c1)CCC(=O)N2CS.
What is the InChIKey of 6-(aminomethyl)-1-(sulfanylmethyl)-3,4-dihydroquinolin-2-one?
The InChIKey is YXDHYADWANRCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS/c12-6-8-1-3-10-9(5-8)2-4-11(14)13(10)7-15/h1,3,5,15H,2,4,6-7,12H2.
What are the key properties of 6-(aminomethyl)-1-(sulfanylmethyl)-3,4-dihydroquinolin-2-one?
6-(aminomethyl)-1-(sulfanylmethyl)-3,4-dihydroquinolin-2-one has a molecular weight of 222.31 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-1-(sulfanylmethyl)-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 115227916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).