ethyl 2-ethylsulfanylpenta-3,4-dienoate

C9H14O2S — CID 11735592

IUPACethyl 2-ethylsulfanylpenta-3,4-dienoate
SMILESC=C=CC(SCC)C(=O)OCC
InChIInChI=1S/C9H14O2S/c1-4-7-8(12-6-3)9(10)11-5-2/h7-8H,1,5-6H2,2-3H3
InChIKeySKMHWVTZBJQYTD-UHFFFAOYSA-N
MW186.28 g/mol
LogP2.01
Rot. Bonds5

About ethyl 2-ethylsulfanylpenta-3,4-dienoate

ethyl 2-ethylsulfanylpenta-3,4-dienoate (PubChem CID 11735592) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is ethyl 2-ethylsulfanylpenta-3,4-dienoate.

Molecular Properties

Compound Nameethyl 2-ethylsulfanylpenta-3,4-dienoate
PubChem CID11735592
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Nameethyl 2-ethylsulfanylpenta-3,4-dienoate
SMILESC=C=CC(SCC)C(=O)OCC
InChIInChI=1S/C9H14O2S/c1-4-7-8(12-6-3)9(10)11-5-2/h7-8H,1,5-6H2,2-3H3
InChIKeySKMHWVTZBJQYTD-UHFFFAOYSA-N
XLogP2.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Ethyl (5,6-dihydro-1,4-oxathiin-3-yl)acetate
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Ethyl (5,6-dihydro-1,4-dithiin-2-yl)acetate
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Methyl 2-[ethoxy-(2-methoxy-2-oxoethyl)sulfanylmethyl]sulfanyl-4-oxobut-3-enoate
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Ethyl 2-(3,3-dimethylbut-1-en-2-ylsulfanyl)propanoate
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2-Methylsulfanylethyl but-3-enoate
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CID 164839112
Ethyl 2-methylsulfanylbut-3-enoate
CID 10583096
ethyl 2-[(Z)-but-1-enyl]sulfanylacetate
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[(E)-4-ethoxy-4-oxobut-1-enyl]-dimethylsulfanium bromide
CID 11128896

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethylsulfanylpenta-3,4-dienoate?
The IUPAC name of ethyl 2-ethylsulfanylpenta-3,4-dienoate (CID 11735592) is ethyl 2-ethylsulfanylpenta-3,4-dienoate.
What is the SMILES notation for ethyl 2-ethylsulfanylpenta-3,4-dienoate?
The canonical SMILES for ethyl 2-ethylsulfanylpenta-3,4-dienoate is C=C=CC(SCC)C(=O)OCC.
What is the InChIKey of ethyl 2-ethylsulfanylpenta-3,4-dienoate?
The InChIKey is SKMHWVTZBJQYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S/c1-4-7-8(12-6-3)9(10)11-5-2/h7-8H,1,5-6H2,2-3H3.
What are the key properties of ethyl 2-ethylsulfanylpenta-3,4-dienoate?
ethyl 2-ethylsulfanylpenta-3,4-dienoate has a molecular weight of 186.28 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethylsulfanylpenta-3,4-dienoate is sourced from PubChem (CID 11735592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).