1-(2,4-dimethylphenyl)-2-(3-methoxypropylsulfanyl)ethanone

C14H20O2S — CID 63857404

IUPAC1-(2,4-dimethylphenyl)-2-(3-methoxypropylsulfanyl)ethanone
SMILESCOCCCSCC(=O)c1ccc(C)cc1C
InChIInChI=1S/C14H20O2S/c1-11-5-6-13(12(2)9-11)14(15)10-17-8-4-7-16-3/h5-6,9H,4,7-8,10H2,1-3H3
InChIKeyIFZPUGPDHJLRLT-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.26
Rot. Bonds7

About 1-(2,4-dimethylphenyl)-2-(3-methoxypropylsulfanyl)ethanone

1-(2,4-dimethylphenyl)-2-(3-methoxypropylsulfanyl)ethanone (PubChem CID 63857404) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-2-(3-methoxypropylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-2-(3-methoxypropylsulfanyl)ethanone
PubChem CID63857404
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name1-(2,4-dimethylphenyl)-2-(3-methoxypropylsulfanyl)ethanone
SMILESCOCCCSCC(=O)c1ccc(C)cc1C
InChIInChI=1S/C14H20O2S/c1-11-5-6-13(12(2)9-11)14(15)10-17-8-4-7-16-3/h5-6,9H,4,7-8,10H2,1-3H3
InChIKeyIFZPUGPDHJLRLT-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxypropylsulfanyl)-1-(4-methylphenyl)ethanone
CID 63857930
methyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylacetate
CID 43414147
3-amino-1-(2,4-dimethylphenyl)-5-methoxypentan-1-one
CID 103967332
1-(2,3-dihydro-1H-inden-5-yl)-2-(3-methoxypropylsulfanyl)ethanone
CID 55261503
ethane;N-(2-methoxyethyl)-2,4-dimethylbenzamide
CID 178149105
1-(2,4-dimethylphenyl)-2-pyrimidin-4-ylsulfanylethanone
CID 55225547
1-(2,4-dimethylphenyl)-2-(3-methoxypropylamino)propan-1-one
CID 82100519
2-(3-hydroxypropylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone
CID 66126799
1-(2,4-dimethylphenyl)-4-hydroxybutan-1-one
CID 82111942
2-cyclopentylsulfanyl-1-(2,4-dimethylphenyl)ethanone
CID 60643768
1-(2,4-dimethylphenyl)butane-1,3-dione
CID 19917258
2-(2,4-dimethylphenyl)sulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 112786295

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-2-(3-methoxypropylsulfanyl)ethanone?
The IUPAC name of 1-(2,4-dimethylphenyl)-2-(3-methoxypropylsulfanyl)ethanone (CID 63857404) is 1-(2,4-dimethylphenyl)-2-(3-methoxypropylsulfanyl)ethanone.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-2-(3-methoxypropylsulfanyl)ethanone?
The canonical SMILES for 1-(2,4-dimethylphenyl)-2-(3-methoxypropylsulfanyl)ethanone is COCCCSCC(=O)c1ccc(C)cc1C.
What is the InChIKey of 1-(2,4-dimethylphenyl)-2-(3-methoxypropylsulfanyl)ethanone?
The InChIKey is IFZPUGPDHJLRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-11-5-6-13(12(2)9-11)14(15)10-17-8-4-7-16-3/h5-6,9H,4,7-8,10H2,1-3H3.
What are the key properties of 1-(2,4-dimethylphenyl)-2-(3-methoxypropylsulfanyl)ethanone?
1-(2,4-dimethylphenyl)-2-(3-methoxypropylsulfanyl)ethanone has a molecular weight of 252.38 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-2-(3-methoxypropylsulfanyl)ethanone is sourced from PubChem (CID 63857404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).