1-(2,5-dimethylthiophen-3-yl)-2-pent-4-enoxyethanone

C13H18O2S — CID 79113773

IUPAC1-(2,5-dimethylthiophen-3-yl)-2-pent-4-enoxyethanone
SMILESC=CCCCOCC(=O)c1cc(C)sc1C
InChIInChI=1S/C13H18O2S/c1-4-5-6-7-15-9-13(14)12-8-10(2)16-11(12)3/h4,8H,1,5-7,9H2,2-3H3
InChIKeyWVUNKYHCQAAWFQ-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.53
Rot. Bonds7

About 1-(2,5-dimethylthiophen-3-yl)-2-pent-4-enoxyethanone

1-(2,5-dimethylthiophen-3-yl)-2-pent-4-enoxyethanone (PubChem CID 79113773) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 1-(2,5-dimethylthiophen-3-yl)-2-pent-4-enoxyethanone.

Molecular Properties

Compound Name1-(2,5-dimethylthiophen-3-yl)-2-pent-4-enoxyethanone
PubChem CID79113773
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name1-(2,5-dimethylthiophen-3-yl)-2-pent-4-enoxyethanone
SMILESC=CCCCOCC(=O)c1cc(C)sc1C
InChIInChI=1S/C13H18O2S/c1-4-5-6-7-15-9-13(14)12-8-10(2)16-11(12)3/h4,8H,1,5-7,9H2,2-3H3
InChIKeyWVUNKYHCQAAWFQ-UHFFFAOYSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-butoxyethoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 43800187
2-(2-cyclobutylethoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 106203300
2-but-2-enoxy-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 76938323
1-(2,5-dimethylthiophen-3-yl)-2-(2-phenoxyethoxy)ethanone
CID 43798594
1-(2,5-dimethylthiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 43799452
2-but-3-enoxy-1-(2,4-dimethylphenyl)ethanone
CID 62031383
4-(2,5-dimethylthiophen-3-yl)-4-oxo-N,N-bis(prop-2-enyl)butanamide
CID 78784549
2-(3,5-dimethylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 43612324
1-(2,6-difluorophenyl)-2-pent-4-enoxyethanone
CID 79114859
ethyl 2-hept-6-enoxyacetate
CID 131980625
2-(4,4-dimethylcyclohexyl)oxy-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 114341690
1-(2,5-dimethylthiophen-3-yl)-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanylethanone
CID 15351461

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-2-pent-4-enoxyethanone?
The IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-2-pent-4-enoxyethanone (CID 79113773) is 1-(2,5-dimethylthiophen-3-yl)-2-pent-4-enoxyethanone.
What is the SMILES notation for 1-(2,5-dimethylthiophen-3-yl)-2-pent-4-enoxyethanone?
The canonical SMILES for 1-(2,5-dimethylthiophen-3-yl)-2-pent-4-enoxyethanone is C=CCCCOCC(=O)c1cc(C)sc1C.
What is the InChIKey of 1-(2,5-dimethylthiophen-3-yl)-2-pent-4-enoxyethanone?
The InChIKey is WVUNKYHCQAAWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-4-5-6-7-15-9-13(14)12-8-10(2)16-11(12)3/h4,8H,1,5-7,9H2,2-3H3.
What are the key properties of 1-(2,5-dimethylthiophen-3-yl)-2-pent-4-enoxyethanone?
1-(2,5-dimethylthiophen-3-yl)-2-pent-4-enoxyethanone has a molecular weight of 238.35 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylthiophen-3-yl)-2-pent-4-enoxyethanone is sourced from PubChem (CID 79113773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).