1-(5,6,7,8-tetrahydroquinolin-8-yl)-2-(thian-4-yl)ethanone

C16H21NOS — CID 105114234

IUPAC1-(5,6,7,8-tetrahydroquinolin-8-yl)-2-(thian-4-yl)ethanone
SMILESO=C(CC1CCSCC1)C1CCCc2cccnc21
InChIInChI=1S/C16H21NOS/c18-15(11-12-6-9-19-10-7-12)14-5-1-3-13-4-2-8-17-16(13)14/h2,4,8,12,14H,1,3,5-7,9-11H2
InChIKeyRHSWVGDFVJDITE-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.60
Rot. Bonds3

About 1-(5,6,7,8-tetrahydroquinolin-8-yl)-2-(thian-4-yl)ethanone

1-(5,6,7,8-tetrahydroquinolin-8-yl)-2-(thian-4-yl)ethanone (PubChem CID 105114234) has the molecular formula C16H21NOS and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-(5,6,7,8-tetrahydroquinolin-8-yl)-2-(thian-4-yl)ethanone.

Molecular Properties

Compound Name1-(5,6,7,8-tetrahydroquinolin-8-yl)-2-(thian-4-yl)ethanone
PubChem CID105114234
Molecular FormulaC16H21NOS
Molecular Weight275.42 g/mol
Exact Mass275.13
IUPAC Name1-(5,6,7,8-tetrahydroquinolin-8-yl)-2-(thian-4-yl)ethanone
SMILESO=C(CC1CCSCC1)C1CCCc2cccnc21
InChIInChI=1S/C16H21NOS/c18-15(11-12-6-9-19-10-7-12)14-5-1-3-13-4-2-8-17-16(13)14/h2,4,8,12,14H,1,3,5-7,9-11H2
InChIKeyRHSWVGDFVJDITE-UHFFFAOYSA-N
XLogP3.60
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(5,6,7,8-tetrahydroquinolin-8-yl)-2-(thian-4-yl)ethanone with MolForge

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Related Compounds

3-cyclohexyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)propan-1-one
CID 115782065
3-methoxy-1-(5,6,7,8-tetrahydroquinolin-8-yl)propan-1-one
CID 79745653
4-chloro-1-(5,6,7,8-tetrahydroquinolin-8-yl)butan-1-one
CID 79745424
2-methylsulfonyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone
CID 115782115
2-cyclohexylsulfanyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone
CID 79745816
2-pyridin-4-yl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone
CID 79746027
2-oxo-2-(5,6,7,8-tetrahydroquinolin-8-yl)acetic acid
CID 130855424
4-(methylamino)-1-(5,6,7,8-tetrahydroquinolin-8-yl)butan-1-one
CID 116555632
1-(5,6,7,8-tetrahydroquinolin-8-yl)-4-thiophen-2-ylbutan-1-one
CID 105114181
2-(3-methylphenyl)-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone
CID 79745952
3,5,5-trimethyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)hexan-1-one
CID 115782125
2-cyclopentylsulfanyl-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)ethanone
CID 79745664

Frequently Asked Questions

What is the IUPAC name of 1-(5,6,7,8-tetrahydroquinolin-8-yl)-2-(thian-4-yl)ethanone?
The IUPAC name of 1-(5,6,7,8-tetrahydroquinolin-8-yl)-2-(thian-4-yl)ethanone (CID 105114234) is 1-(5,6,7,8-tetrahydroquinolin-8-yl)-2-(thian-4-yl)ethanone.
What is the SMILES notation for 1-(5,6,7,8-tetrahydroquinolin-8-yl)-2-(thian-4-yl)ethanone?
The canonical SMILES for 1-(5,6,7,8-tetrahydroquinolin-8-yl)-2-(thian-4-yl)ethanone is O=C(CC1CCSCC1)C1CCCc2cccnc21.
What is the InChIKey of 1-(5,6,7,8-tetrahydroquinolin-8-yl)-2-(thian-4-yl)ethanone?
The InChIKey is RHSWVGDFVJDITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NOS/c18-15(11-12-6-9-19-10-7-12)14-5-1-3-13-4-2-8-17-16(13)14/h2,4,8,12,14H,1,3,5-7,9-11H2.
What are the key properties of 1-(5,6,7,8-tetrahydroquinolin-8-yl)-2-(thian-4-yl)ethanone?
1-(5,6,7,8-tetrahydroquinolin-8-yl)-2-(thian-4-yl)ethanone has a molecular weight of 275.42 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6,7,8-tetrahydroquinolin-8-yl)-2-(thian-4-yl)ethanone is sourced from PubChem (CID 105114234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).