1-(2,4-dimethylphenyl)-2-quinolin-8-ylsulfanylethanone

C19H17NOS — CID 872997

IUPAC1-(2,4-dimethylphenyl)-2-quinolin-8-ylsulfanylethanone
SMILESCc1ccc(C(=O)CSc2cccc3cccnc23)c(C)c1
InChIInChI=1S/C19H17NOS/c1-13-8-9-16(14(2)11-13)17(21)12-22-18-7-3-5-15-6-4-10-20-19(15)18/h3-11H,12H2,1-2H3
InChIKeyOFUMMZZFVOPZEV-UHFFFAOYSA-N
MW307.42 g/mol
LogP4.83
Rot. Bonds4

About 1-(2,4-dimethylphenyl)-2-quinolin-8-ylsulfanylethanone

1-(2,4-dimethylphenyl)-2-quinolin-8-ylsulfanylethanone (PubChem CID 872997) has the molecular formula C19H17NOS and a molecular weight of 307.42 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-2-quinolin-8-ylsulfanylethanone.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-2-quinolin-8-ylsulfanylethanone
PubChem CID872997
Molecular FormulaC19H17NOS
Molecular Weight307.42 g/mol
Exact Mass307.10
IUPAC Name1-(2,4-dimethylphenyl)-2-quinolin-8-ylsulfanylethanone
SMILESCc1ccc(C(=O)CSc2cccc3cccnc23)c(C)c1
InChIInChI=1S/C19H17NOS/c1-13-8-9-16(14(2)11-13)17(21)12-22-18-7-3-5-15-6-4-10-20-19(15)18/h3-11H,12H2,1-2H3
InChIKeyOFUMMZZFVOPZEV-UHFFFAOYSA-N
XLogP4.83
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,5-dimethylphenyl)-2-quinolin-8-ylsulfanylacetamide
CID 1121409
(2,4-dimethylphenyl)-quinolin-8-ylmethanone
CID 115604843
1-phenyl-2-quinolin-8-ylsulfanylethanone
CID 23884541
N-(2-chloro-4-methylphenyl)-2-quinolin-8-ylsulfanylacetamide
CID 4297004
1-(4-phenylphenyl)-2-quinolin-8-ylsulfanylethanone
CID 2222844
ethyl 2-quinolin-8-ylsulfanylacetate
CID 975565
1-(2,4-dimethylphenyl)-2-pyrimidin-4-ylsulfanylethanone
CID 55225547
N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-2-quinolin-8-ylsulfanylacetamide
CID 135673668
1-(1-adamantyl)-2-quinolin-8-ylsulfanylethanone;hydrochloride
CID 18462542
2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanone
CID 853110
2-ethylsulfanyl-1-quinolin-8-ylethanone
CID 81220485
1-(2,4-dimethylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 735673

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-2-quinolin-8-ylsulfanylethanone?
The IUPAC name of 1-(2,4-dimethylphenyl)-2-quinolin-8-ylsulfanylethanone (CID 872997) is 1-(2,4-dimethylphenyl)-2-quinolin-8-ylsulfanylethanone.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-2-quinolin-8-ylsulfanylethanone?
The canonical SMILES for 1-(2,4-dimethylphenyl)-2-quinolin-8-ylsulfanylethanone is Cc1ccc(C(=O)CSc2cccc3cccnc23)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-2-quinolin-8-ylsulfanylethanone?
The InChIKey is OFUMMZZFVOPZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NOS/c1-13-8-9-16(14(2)11-13)17(21)12-22-18-7-3-5-15-6-4-10-20-19(15)18/h3-11H,12H2,1-2H3.
What are the key properties of 1-(2,4-dimethylphenyl)-2-quinolin-8-ylsulfanylethanone?
1-(2,4-dimethylphenyl)-2-quinolin-8-ylsulfanylethanone has a molecular weight of 307.42 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-2-quinolin-8-ylsulfanylethanone is sourced from PubChem (CID 872997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).