[(E)-but-2-enyl] 2-[2-[(E)-but-2-enoxy]-2-oxoethyl]sulfanylacetate

C12H18O4S — CID 134828200

IUPAC[(E)-but-2-enyl] 2-[2-[(E)-but-2-enoxy]-2-oxoethyl]sulfanylacetate
SMILESC/C=C/COC(=O)CSCC(=O)OC/C=C/C
InChIInChI=1S/C12H18O4S/c1-3-5-7-15-11(13)9-17-10-12(14)16-8-6-4-2/h3-6H,7-10H2,1-2H3/b5-3+,6-4+
InChIKeyGQTWHIJQPFMCNN-GGWOSOGESA-N
MW258.34 g/mol
LogP1.96
Rot. Bonds8

About [(E)-but-2-enyl] 2-[2-[(E)-but-2-enoxy]-2-oxoethyl]sulfanylacetate

[(E)-but-2-enyl] 2-[2-[(E)-but-2-enoxy]-2-oxoethyl]sulfanylacetate (PubChem CID 134828200) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is [(E)-but-2-enyl] 2-[2-[(E)-but-2-enoxy]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[(E)-but-2-enyl] 2-[2-[(E)-but-2-enoxy]-2-oxoethyl]sulfanylacetate
PubChem CID134828200
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name[(E)-but-2-enyl] 2-[2-[(E)-but-2-enoxy]-2-oxoethyl]sulfanylacetate
SMILESC/C=C/COC(=O)CSCC(=O)OC/C=C/C
InChIInChI=1S/C12H18O4S/c1-3-5-7-15-11(13)9-17-10-12(14)16-8-6-4-2/h3-6H,7-10H2,1-2H3/b5-3+,6-4+
InChIKeyGQTWHIJQPFMCNN-GGWOSOGESA-N
XLogP1.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 22740
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Ethyl 3-(butylsulfanyl)but-2-enoate
CID 71366003
2-Acetoxy-2,5-dihydrothiophene
CID 129784804
bis(2-methylsulfanylpropyl) (Z)-but-2-enedioate
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Bis(1-methyl-2-ethoxycarbonyl)vinyl sulfide
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ethyl (Z)-4-ethylsulfanyl-4-oxobut-2-enoate
CID 13198665
(6Z)-5,8-dihydro-1,4-oxathiocin-2-one
CID 14660795
Butylthioethylacrylate
CID 12411142
3-Butylsulfanylpropyl prop-2-enoate
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[(E)-3-hexylsulfanylprop-2-enyl] acetate
CID 14821665

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] 2-[2-[(E)-but-2-enoxy]-2-oxoethyl]sulfanylacetate?
The IUPAC name of [(E)-but-2-enyl] 2-[2-[(E)-but-2-enoxy]-2-oxoethyl]sulfanylacetate (CID 134828200) is [(E)-but-2-enyl] 2-[2-[(E)-but-2-enoxy]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [(E)-but-2-enyl] 2-[2-[(E)-but-2-enoxy]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [(E)-but-2-enyl] 2-[2-[(E)-but-2-enoxy]-2-oxoethyl]sulfanylacetate is C/C=C/COC(=O)CSCC(=O)OC/C=C/C.
What is the InChIKey of [(E)-but-2-enyl] 2-[2-[(E)-but-2-enoxy]-2-oxoethyl]sulfanylacetate?
The InChIKey is GQTWHIJQPFMCNN-GGWOSOGESA-N. The full InChI is InChI=1S/C12H18O4S/c1-3-5-7-15-11(13)9-17-10-12(14)16-8-6-4-2/h3-6H,7-10H2,1-2H3/b5-3+,6-4+.
What are the key properties of [(E)-but-2-enyl] 2-[2-[(E)-but-2-enoxy]-2-oxoethyl]sulfanylacetate?
[(E)-but-2-enyl] 2-[2-[(E)-but-2-enoxy]-2-oxoethyl]sulfanylacetate has a molecular weight of 258.34 g/mol, XLogP of 1.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] 2-[2-[(E)-but-2-enoxy]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 134828200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).