2-(3-fluorophenyl)sulfanyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone

C17H16FNOS — CID 79731702

IUPAC2-(3-fluorophenyl)sulfanyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone
SMILESO=C(CSc1cccc(F)c1)C1CCCc2cccnc21
InChIInChI=1S/C17H16FNOS/c18-13-6-2-7-14(10-13)21-11-16(20)15-8-1-4-12-5-3-9-19-17(12)15/h2-3,5-7,9-10,15H,1,4,8,11H2
InChIKeyXXVARLMYKJAZPE-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.00
Rot. Bonds4

About 2-(3-fluorophenyl)sulfanyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone

2-(3-fluorophenyl)sulfanyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone (PubChem CID 79731702) has the molecular formula C17H16FNOS and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-(3-fluorophenyl)sulfanyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)sulfanyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone
PubChem CID79731702
Molecular FormulaC17H16FNOS
Molecular Weight301.39 g/mol
Exact Mass301.09
IUPAC Name2-(3-fluorophenyl)sulfanyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone
SMILESO=C(CSc1cccc(F)c1)C1CCCc2cccnc21
InChIInChI=1S/C17H16FNOS/c18-13-6-2-7-14(10-13)21-11-16(20)15-8-1-4-12-5-3-9-19-17(12)15/h2-3,5-7,9-10,15H,1,4,8,11H2
InChIKeyXXVARLMYKJAZPE-UHFFFAOYSA-N
XLogP4.00
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclohexylsulfanyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone
CID 79745816
4-chloro-1-(5,6,7,8-tetrahydroquinolin-8-yl)butan-1-one
CID 79745424
3-cyclohexyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)propan-1-one
CID 115782065
2-methylsulfonyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone
CID 115782115
3-(aminomethyl)-5-methyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)hexan-1-one
CID 116576909
2-(3-methylphenyl)-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone
CID 79745952
5,6,7,8-tetrahydroquinolin-8-yl-(3,4,5-trifluorophenyl)methanone
CID 79732335
2-pyridin-4-yl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone
CID 79746027
2-cyclopentylsulfanyl-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)ethanone
CID 79745664
3-methoxy-1-(5,6,7,8-tetrahydroquinolin-8-yl)propan-1-one
CID 79745653
2-oxo-2-(5,6,7,8-tetrahydroquinolin-8-yl)acetic acid
CID 130855424
3-(3-aminophenyl)-1-(5,6,7,8-tetrahydroquinolin-8-yl)propan-1-one
CID 116603381

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)sulfanyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone?
The IUPAC name of 2-(3-fluorophenyl)sulfanyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone (CID 79731702) is 2-(3-fluorophenyl)sulfanyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)sulfanyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone?
The canonical SMILES for 2-(3-fluorophenyl)sulfanyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone is O=C(CSc1cccc(F)c1)C1CCCc2cccnc21.
What is the InChIKey of 2-(3-fluorophenyl)sulfanyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone?
The InChIKey is XXVARLMYKJAZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNOS/c18-13-6-2-7-14(10-13)21-11-16(20)15-8-1-4-12-5-3-9-19-17(12)15/h2-3,5-7,9-10,15H,1,4,8,11H2.
What are the key properties of 2-(3-fluorophenyl)sulfanyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone?
2-(3-fluorophenyl)sulfanyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone has a molecular weight of 301.39 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)sulfanyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone is sourced from PubChem (CID 79731702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).