2-(4-methylphenyl)sulfanyl-1-quinolin-5-ylethanone

C18H15NOS — CID 81198020

IUPAC2-(4-methylphenyl)sulfanyl-1-quinolin-5-ylethanone
SMILESCc1ccc(SCC(=O)c2cccc3ncccc23)cc1
InChIInChI=1S/C18H15NOS/c1-13-7-9-14(10-8-13)21-12-18(20)16-4-2-6-17-15(16)5-3-11-19-17/h2-11H,12H2,1H3
InChIKeyMSHKOSMTYXCDED-UHFFFAOYSA-N
MW293.39 g/mol
LogP4.52
Rot. Bonds4

About 2-(4-methylphenyl)sulfanyl-1-quinolin-5-ylethanone

2-(4-methylphenyl)sulfanyl-1-quinolin-5-ylethanone (PubChem CID 81198020) has the molecular formula C18H15NOS and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-1-quinolin-5-ylethanone.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-1-quinolin-5-ylethanone
PubChem CID81198020
Molecular FormulaC18H15NOS
Molecular Weight293.39 g/mol
Exact Mass293.09
IUPAC Name2-(4-methylphenyl)sulfanyl-1-quinolin-5-ylethanone
SMILESCc1ccc(SCC(=O)c2cccc3ncccc23)cc1
InChIInChI=1S/C18H15NOS/c1-13-7-9-14(10-8-13)21-12-18(20)16-4-2-6-17-15(16)5-3-11-19-17/h2-11H,12H2,1H3
InChIKeyMSHKOSMTYXCDED-UHFFFAOYSA-N
XLogP4.52
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-1-quinolin-5-ylethanone?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-1-quinolin-5-ylethanone (CID 81198020) is 2-(4-methylphenyl)sulfanyl-1-quinolin-5-ylethanone.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-1-quinolin-5-ylethanone?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-1-quinolin-5-ylethanone is Cc1ccc(SCC(=O)c2cccc3ncccc23)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-1-quinolin-5-ylethanone?
The InChIKey is MSHKOSMTYXCDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NOS/c1-13-7-9-14(10-8-13)21-12-18(20)16-4-2-6-17-15(16)5-3-11-19-17/h2-11H,12H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfanyl-1-quinolin-5-ylethanone?
2-(4-methylphenyl)sulfanyl-1-quinolin-5-ylethanone has a molecular weight of 293.39 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-1-quinolin-5-ylethanone is sourced from PubChem (CID 81198020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).