2-tert-butylsulfanyl-1-quinolin-6-ylethanone

C15H17NOS — CID 81219969

IUPAC2-tert-butylsulfanyl-1-quinolin-6-ylethanone
SMILESCC(C)(C)SCC(=O)c1ccc2ncccc2c1
InChIInChI=1S/C15H17NOS/c1-15(2,3)18-10-14(17)12-6-7-13-11(9-12)5-4-8-16-13/h4-9H,10H2,1-3H3
InChIKeyYBDQUAFJVAEJOW-UHFFFAOYSA-N
MW259.37 g/mol
LogP3.95
Rot. Bonds3

About 2-tert-butylsulfanyl-1-quinolin-6-ylethanone

2-tert-butylsulfanyl-1-quinolin-6-ylethanone (PubChem CID 81219969) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-1-quinolin-6-ylethanone.

Molecular Properties

Compound Name2-tert-butylsulfanyl-1-quinolin-6-ylethanone
PubChem CID81219969
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name2-tert-butylsulfanyl-1-quinolin-6-ylethanone
SMILESCC(C)(C)SCC(=O)c1ccc2ncccc2c1
InChIInChI=1S/C15H17NOS/c1-15(2,3)18-10-14(17)12-6-7-13-11(9-12)5-4-8-16-13/h4-9H,10H2,1-3H3
InChIKeyYBDQUAFJVAEJOW-UHFFFAOYSA-N
XLogP3.95
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-tert-butylsulfanyl-1-naphthalen-2-ylethanone
CID 60645601
ethane;quinoline-6-carboxylic acid
CID 91364452
2-(methylamino)-1-quinolin-6-ylethanone
CID 84669481
2-(4-methylphenyl)-1-quinolin-6-ylethanone
CID 63096314
2-(propan-2-ylamino)-1-quinolin-6-ylethanone
CID 116554909
2-methyl-2-piperidin-1-yl-1-quinolin-6-ylpropan-1-one
CID 81198324
2-tert-butylsulfanyl-1-quinolin-5-ylethanone
CID 81220116
5-amino-1-quinolin-6-ylpentan-1-one
CID 116572003
N-(1-amino-2-methylpropan-2-yl)quinoline-6-carboxamide
CID 63194016
2,2,2-trifluoro-1-quinolin-6-ylethanone
CID 66466769
2-methyl-2-(quinoline-6-carbonylamino)propanoic acid
CID 62849360
methyl 2-methyl-4-oxo-4-quinolin-6-ylbutanoate
CID 63968055

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-1-quinolin-6-ylethanone?
The IUPAC name of 2-tert-butylsulfanyl-1-quinolin-6-ylethanone (CID 81219969) is 2-tert-butylsulfanyl-1-quinolin-6-ylethanone.
What is the SMILES notation for 2-tert-butylsulfanyl-1-quinolin-6-ylethanone?
The canonical SMILES for 2-tert-butylsulfanyl-1-quinolin-6-ylethanone is CC(C)(C)SCC(=O)c1ccc2ncccc2c1.
What is the InChIKey of 2-tert-butylsulfanyl-1-quinolin-6-ylethanone?
The InChIKey is YBDQUAFJVAEJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS/c1-15(2,3)18-10-14(17)12-6-7-13-11(9-12)5-4-8-16-13/h4-9H,10H2,1-3H3.
What are the key properties of 2-tert-butylsulfanyl-1-quinolin-6-ylethanone?
2-tert-butylsulfanyl-1-quinolin-6-ylethanone has a molecular weight of 259.37 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-1-quinolin-6-ylethanone is sourced from PubChem (CID 81219969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).