1-methylsulfanyl-1-(3,7,8-trimethylquinolin-6-yl)oxypropan-2-one

C16H19NO2S — CID 59565290

IUPAC1-methylsulfanyl-1-(3,7,8-trimethylquinolin-6-yl)oxypropan-2-one
SMILESCSC(Oc1cc2cc(C)cnc2c(C)c1C)C(C)=O
InChIInChI=1S/C16H19NO2S/c1-9-6-13-7-14(19-16(20-5)12(4)18)10(2)11(3)15(13)17-8-9/h6-8,16H,1-5H3
InChIKeyYWKLTXGUUYEESW-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.82
Rot. Bonds4

About 1-methylsulfanyl-1-(3,7,8-trimethylquinolin-6-yl)oxypropan-2-one

1-methylsulfanyl-1-(3,7,8-trimethylquinolin-6-yl)oxypropan-2-one (PubChem CID 59565290) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 1-methylsulfanyl-1-(3,7,8-trimethylquinolin-6-yl)oxypropan-2-one.

Molecular Properties

Compound Name1-methylsulfanyl-1-(3,7,8-trimethylquinolin-6-yl)oxypropan-2-one
PubChem CID59565290
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name1-methylsulfanyl-1-(3,7,8-trimethylquinolin-6-yl)oxypropan-2-one
SMILESCSC(Oc1cc2cc(C)cnc2c(C)c1C)C(C)=O
InChIInChI=1S/C16H19NO2S/c1-9-6-13-7-14(19-16(20-5)12(4)18)10(2)11(3)15(13)17-8-9/h6-8,16H,1-5H3
InChIKeyYWKLTXGUUYEESW-UHFFFAOYSA-N
XLogP3.82
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-1-(3,7,8-trimethylquinolin-6-yl)oxypropan-2-one?
The IUPAC name of 1-methylsulfanyl-1-(3,7,8-trimethylquinolin-6-yl)oxypropan-2-one (CID 59565290) is 1-methylsulfanyl-1-(3,7,8-trimethylquinolin-6-yl)oxypropan-2-one.
What is the SMILES notation for 1-methylsulfanyl-1-(3,7,8-trimethylquinolin-6-yl)oxypropan-2-one?
The canonical SMILES for 1-methylsulfanyl-1-(3,7,8-trimethylquinolin-6-yl)oxypropan-2-one is CSC(Oc1cc2cc(C)cnc2c(C)c1C)C(C)=O.
What is the InChIKey of 1-methylsulfanyl-1-(3,7,8-trimethylquinolin-6-yl)oxypropan-2-one?
The InChIKey is YWKLTXGUUYEESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-9-6-13-7-14(19-16(20-5)12(4)18)10(2)11(3)15(13)17-8-9/h6-8,16H,1-5H3.
What are the key properties of 1-methylsulfanyl-1-(3,7,8-trimethylquinolin-6-yl)oxypropan-2-one?
1-methylsulfanyl-1-(3,7,8-trimethylquinolin-6-yl)oxypropan-2-one has a molecular weight of 289.40 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-1-(3,7,8-trimethylquinolin-6-yl)oxypropan-2-one is sourced from PubChem (CID 59565290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).