2-(2-methoxy-5-methylphenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone

C15H20O2S2 — CID 115385766

IUPAC2-(2-methoxy-5-methylphenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone
SMILESCOc1ccc(C)cc1CC(=O)C1SCCSC1C
InChIInChI=1S/C15H20O2S2/c1-10-4-5-14(17-3)12(8-10)9-13(16)15-11(2)18-6-7-19-15/h4-5,8,11,15H,6-7,9H2,1-3H3
InChIKeyOWNGKGAYPUZKOO-UHFFFAOYSA-N
MW296.46 g/mol
LogP3.35
Rot. Bonds4

About 2-(2-methoxy-5-methylphenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone

2-(2-methoxy-5-methylphenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone (PubChem CID 115385766) has the molecular formula C15H20O2S2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 2-(2-methoxy-5-methylphenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone.

Molecular Properties

Compound Name2-(2-methoxy-5-methylphenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone
PubChem CID115385766
Molecular FormulaC15H20O2S2
Molecular Weight296.46 g/mol
Exact Mass296.09
IUPAC Name2-(2-methoxy-5-methylphenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone
SMILESCOc1ccc(C)cc1CC(=O)C1SCCSC1C
InChIInChI=1S/C15H20O2S2/c1-10-4-5-14(17-3)12(8-10)9-13(16)15-11(2)18-6-7-19-15/h4-5,8,11,15H,6-7,9H2,1-3H3
InChIKeyOWNGKGAYPUZKOO-UHFFFAOYSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclooctyl-2-(2-methoxy-5-methylphenyl)ethanone
CID 80601651
2-(2-methoxy-5-methylphenyl)-1-(3-methylcyclopentyl)ethanone
CID 65402780
2-(2-methoxy-5-methylphenyl)-1-(4-methylpyrrolidin-3-yl)ethanone
CID 116572657
1-(4,4-dimethylcyclohexyl)-2-(2-methoxy-5-methylphenyl)ethanone
CID 65391197
2-(2-methoxy-5-methylphenyl)-1-(5-methyloxolan-3-yl)ethanone
CID 114965714
2-(2-methoxy-5-methylphenyl)-1-(4-methoxypyrrolidin-2-yl)ethanone
CID 116560715
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2-methoxy-5-methylphenyl)ethanone
CID 79968379
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 79403824
3-[(2-methoxy-5-methylphenyl)methyl]-2-methylthian-3-ol
CID 79951679
2-(2-methoxy-5-methylphenyl)-N-methylacetamide
CID 39969431
1-(2,5-dimethylphenyl)-3-(2-methoxy-5-methylphenyl)propan-2-one
CID 114965749
4-amino-1-(2-methoxy-5-methylphenyl)-4-methylpentan-2-one
CID 116581195

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-5-methylphenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone?
The IUPAC name of 2-(2-methoxy-5-methylphenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone (CID 115385766) is 2-(2-methoxy-5-methylphenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone.
What is the SMILES notation for 2-(2-methoxy-5-methylphenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone?
The canonical SMILES for 2-(2-methoxy-5-methylphenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone is COc1ccc(C)cc1CC(=O)C1SCCSC1C.
What is the InChIKey of 2-(2-methoxy-5-methylphenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone?
The InChIKey is OWNGKGAYPUZKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S2/c1-10-4-5-14(17-3)12(8-10)9-13(16)15-11(2)18-6-7-19-15/h4-5,8,11,15H,6-7,9H2,1-3H3.
What are the key properties of 2-(2-methoxy-5-methylphenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone?
2-(2-methoxy-5-methylphenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone has a molecular weight of 296.46 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-5-methylphenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone is sourced from PubChem (CID 115385766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).