(5,6-dimethyl-1,4-dithian-2-yl)-quinolin-8-ylmethanone

C16H17NOS2 — CID 103344942

IUPAC(5,6-dimethyl-1,4-dithian-2-yl)-quinolin-8-ylmethanone
SMILESCC1SCC(C(=O)c2cccc3cccnc23)SC1C
InChIInChI=1S/C16H17NOS2/c1-10-11(2)20-14(9-19-10)16(18)13-7-3-5-12-6-4-8-17-15(12)13/h3-8,10-11,14H,9H2,1-2H3
InChIKeyKHSIXACGYKNLAM-UHFFFAOYSA-N
MW303.45 g/mol
LogP4.04
Rot. Bonds2

About (5,6-dimethyl-1,4-dithian-2-yl)-quinolin-8-ylmethanone

(5,6-dimethyl-1,4-dithian-2-yl)-quinolin-8-ylmethanone (PubChem CID 103344942) has the molecular formula C16H17NOS2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (5,6-dimethyl-1,4-dithian-2-yl)-quinolin-8-ylmethanone.

Molecular Properties

Compound Name(5,6-dimethyl-1,4-dithian-2-yl)-quinolin-8-ylmethanone
PubChem CID103344942
Molecular FormulaC16H17NOS2
Molecular Weight303.45 g/mol
Exact Mass303.08
IUPAC Name(5,6-dimethyl-1,4-dithian-2-yl)-quinolin-8-ylmethanone
SMILESCC1SCC(C(=O)c2cccc3cccnc23)SC1C
InChIInChI=1S/C16H17NOS2/c1-10-11(2)20-14(9-19-10)16(18)13-7-3-5-12-6-4-8-17-15(12)13/h3-8,10-11,14H,9H2,1-2H3
InChIKeyKHSIXACGYKNLAM-UHFFFAOYSA-N
XLogP4.04
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopentyl(quinolin-8-yl)methanone
CID 81220027
3-(quinoline-8-carbonyl)cyclopentan-1-one
CID 79638933
(2-phenylcyclopropyl)-quinolin-8-ylmethanone
CID 115790655
(4-ethylcyclohexyl)-quinolin-8-ylmethanone
CID 81221024
palladium;quinoline-8-carboxylic acid
CID 174945118
1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-1-quinolin-8-ylmethanamine
CID 103345711
[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-quinolin-8-ylmethanone
CID 132534099
pyrimidin-2-yl(quinolin-8-yl)methanone
CID 81220703
(3,5-dimethylpiperazin-1-yl)-quinolin-8-ylmethanone;dihydrochloride
CID 119564484
N'-[(1S,2R)-2-methylcyclopropanecarbonyl]quinoline-8-carbohydrazide
CID 97315545
1-quinolin-8-ylprop-2-yn-1-one
CID 105108252
2-methyl-2-pyrrolidin-1-yl-1-quinolin-8-ylpropan-1-one
CID 81220801

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-1,4-dithian-2-yl)-quinolin-8-ylmethanone?
The IUPAC name of (5,6-dimethyl-1,4-dithian-2-yl)-quinolin-8-ylmethanone (CID 103344942) is (5,6-dimethyl-1,4-dithian-2-yl)-quinolin-8-ylmethanone.
What is the SMILES notation for (5,6-dimethyl-1,4-dithian-2-yl)-quinolin-8-ylmethanone?
The canonical SMILES for (5,6-dimethyl-1,4-dithian-2-yl)-quinolin-8-ylmethanone is CC1SCC(C(=O)c2cccc3cccnc23)SC1C.
What is the InChIKey of (5,6-dimethyl-1,4-dithian-2-yl)-quinolin-8-ylmethanone?
The InChIKey is KHSIXACGYKNLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS2/c1-10-11(2)20-14(9-19-10)16(18)13-7-3-5-12-6-4-8-17-15(12)13/h3-8,10-11,14H,9H2,1-2H3.
What are the key properties of (5,6-dimethyl-1,4-dithian-2-yl)-quinolin-8-ylmethanone?
(5,6-dimethyl-1,4-dithian-2-yl)-quinolin-8-ylmethanone has a molecular weight of 303.45 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-1,4-dithian-2-yl)-quinolin-8-ylmethanone is sourced from PubChem (CID 103344942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).