1-(2,5-dimethylthiophen-3-yl)-2-(2-phenoxyethoxy)ethanone

C16H18O3S — CID 43798594

IUPAC1-(2,5-dimethylthiophen-3-yl)-2-(2-phenoxyethoxy)ethanone
SMILESCc1cc(C(=O)COCCOc2ccccc2)c(C)s1
InChIInChI=1S/C16H18O3S/c1-12-10-15(13(2)20-12)16(17)11-18-8-9-19-14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3
InChIKeyYYDTZMABUHVYEW-UHFFFAOYSA-N
MW290.38 g/mol
LogP3.64
Rot. Bonds7

About 1-(2,5-dimethylthiophen-3-yl)-2-(2-phenoxyethoxy)ethanone

1-(2,5-dimethylthiophen-3-yl)-2-(2-phenoxyethoxy)ethanone (PubChem CID 43798594) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is 1-(2,5-dimethylthiophen-3-yl)-2-(2-phenoxyethoxy)ethanone.

Molecular Properties

Compound Name1-(2,5-dimethylthiophen-3-yl)-2-(2-phenoxyethoxy)ethanone
PubChem CID43798594
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name1-(2,5-dimethylthiophen-3-yl)-2-(2-phenoxyethoxy)ethanone
SMILESCc1cc(C(=O)COCCOc2ccccc2)c(C)s1
InChIInChI=1S/C16H18O3S/c1-12-10-15(13(2)20-12)16(17)11-18-8-9-19-14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3
InChIKeyYYDTZMABUHVYEW-UHFFFAOYSA-N
XLogP3.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dibromothiophen-3-yl)-2-(2-phenoxyethoxy)ethanone
CID 43798615
2-(4-benzoylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 7604377
2-(2-butoxyethoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 43800187
1-(2,4-dichlorophenyl)-2-(2-phenoxyethoxy)ethanone
CID 43798625
2-(3-chlorophenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 60662425
1-(2,5-dimethylthiophen-3-yl)-2-pent-4-enoxyethanone
CID 79113773
2-(3,5-dimethylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 43612324
2-(2-phenoxyethoxy)-1-thiophen-2-ylethanone
CID 43798587
2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethoxy]benzamide
CID 43231129
2-(2-cyclobutylethoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 106203300
1-(2,5-dimethylthiophen-3-yl)-2-[3-(methoxymethyl)phenoxy]ethanone
CID 63986786
1-(2,5-dimethylthiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 43799452

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-2-(2-phenoxyethoxy)ethanone?
The IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-2-(2-phenoxyethoxy)ethanone (CID 43798594) is 1-(2,5-dimethylthiophen-3-yl)-2-(2-phenoxyethoxy)ethanone.
What is the SMILES notation for 1-(2,5-dimethylthiophen-3-yl)-2-(2-phenoxyethoxy)ethanone?
The canonical SMILES for 1-(2,5-dimethylthiophen-3-yl)-2-(2-phenoxyethoxy)ethanone is Cc1cc(C(=O)COCCOc2ccccc2)c(C)s1.
What is the InChIKey of 1-(2,5-dimethylthiophen-3-yl)-2-(2-phenoxyethoxy)ethanone?
The InChIKey is YYDTZMABUHVYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S/c1-12-10-15(13(2)20-12)16(17)11-18-8-9-19-14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3.
What are the key properties of 1-(2,5-dimethylthiophen-3-yl)-2-(2-phenoxyethoxy)ethanone?
1-(2,5-dimethylthiophen-3-yl)-2-(2-phenoxyethoxy)ethanone has a molecular weight of 290.38 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylthiophen-3-yl)-2-(2-phenoxyethoxy)ethanone is sourced from PubChem (CID 43798594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).