4-(8-methoxy-2-methyl-4-sulfanylidene-1H-quinolin-3-yl)butan-2-one

C15H17NO2S — CID 868037

IUPAC4-(8-methoxy-2-methyl-4-sulfanylidene-1H-quinolin-3-yl)butan-2-one
SMILESCOc1cccc2c(=S)c(CCC(C)=O)c(C)[nH]c12
InChIInChI=1S/C15H17NO2S/c1-9(17)7-8-11-10(2)16-14-12(15(11)19)5-4-6-13(14)18-3/h4-6H,7-8H2,1-3H3,(H,16,19)
InChIKeyGTIMIRXTVQAQKH-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.74
Rot. Bonds4

About 4-(8-methoxy-2-methyl-4-sulfanylidene-1H-quinolin-3-yl)butan-2-one

4-(8-methoxy-2-methyl-4-sulfanylidene-1H-quinolin-3-yl)butan-2-one (PubChem CID 868037) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 4-(8-methoxy-2-methyl-4-sulfanylidene-1H-quinolin-3-yl)butan-2-one.

Molecular Properties

Compound Name4-(8-methoxy-2-methyl-4-sulfanylidene-1H-quinolin-3-yl)butan-2-one
PubChem CID868037
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name4-(8-methoxy-2-methyl-4-sulfanylidene-1H-quinolin-3-yl)butan-2-one
SMILESCOc1cccc2c(=S)c(CCC(C)=O)c(C)[nH]c12
InChIInChI=1S/C15H17NO2S/c1-9(17)7-8-11-10(2)16-14-12(15(11)19)5-4-6-13(14)18-3/h4-6H,7-8H2,1-3H3,(H,16,19)
InChIKeyGTIMIRXTVQAQKH-UHFFFAOYSA-N
XLogP3.74
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(8-methoxy-2-methyl-4-sulfanylidene-1H-quinolin-3-yl)butan-2-one?
The IUPAC name of 4-(8-methoxy-2-methyl-4-sulfanylidene-1H-quinolin-3-yl)butan-2-one (CID 868037) is 4-(8-methoxy-2-methyl-4-sulfanylidene-1H-quinolin-3-yl)butan-2-one.
What is the SMILES notation for 4-(8-methoxy-2-methyl-4-sulfanylidene-1H-quinolin-3-yl)butan-2-one?
The canonical SMILES for 4-(8-methoxy-2-methyl-4-sulfanylidene-1H-quinolin-3-yl)butan-2-one is COc1cccc2c(=S)c(CCC(C)=O)c(C)[nH]c12.
What is the InChIKey of 4-(8-methoxy-2-methyl-4-sulfanylidene-1H-quinolin-3-yl)butan-2-one?
The InChIKey is GTIMIRXTVQAQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-9(17)7-8-11-10(2)16-14-12(15(11)19)5-4-6-13(14)18-3/h4-6H,7-8H2,1-3H3,(H,16,19).
What are the key properties of 4-(8-methoxy-2-methyl-4-sulfanylidene-1H-quinolin-3-yl)butan-2-one?
4-(8-methoxy-2-methyl-4-sulfanylidene-1H-quinolin-3-yl)butan-2-one has a molecular weight of 275.37 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-methoxy-2-methyl-4-sulfanylidene-1H-quinolin-3-yl)butan-2-one is sourced from PubChem (CID 868037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).