prop-2-enyl 2-(1-oxo-1-prop-2-enoxypropan-2-yl)sulfanylpropanoate

C12H18O4S — CID 22129436

IUPACprop-2-enyl 2-(1-oxo-1-prop-2-enoxypropan-2-yl)sulfanylpropanoate
SMILESC=CCOC(=O)C(C)SC(C)C(=O)OCC=C
InChIInChI=1S/C12H18O4S/c1-5-7-15-11(13)9(3)17-10(4)12(14)16-8-6-2/h5-6,9-10H,1-2,7-8H2,3-4H3
InChIKeyAOMREOWXKWDMBT-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.96
Rot. Bonds8

About prop-2-enyl 2-(1-oxo-1-prop-2-enoxypropan-2-yl)sulfanylpropanoate

prop-2-enyl 2-(1-oxo-1-prop-2-enoxypropan-2-yl)sulfanylpropanoate (PubChem CID 22129436) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is prop-2-enyl 2-(1-oxo-1-prop-2-enoxypropan-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-(1-oxo-1-prop-2-enoxypropan-2-yl)sulfanylpropanoate
PubChem CID22129436
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Nameprop-2-enyl 2-(1-oxo-1-prop-2-enoxypropan-2-yl)sulfanylpropanoate
SMILESC=CCOC(=O)C(C)SC(C)C(=O)OCC=C
InChIInChI=1S/C12H18O4S/c1-5-7-15-11(13)9(3)17-10(4)12(14)16-8-6-2/h5-6,9-10H,1-2,7-8H2,3-4H3
InChIKeyAOMREOWXKWDMBT-UHFFFAOYSA-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

2-Propenoic acid, 1,1'-(thiodi-2,1-ethanediyl) ester
CID 88213
Diallyl thiodiacetate
CID 22740
2-Propenoic acid, 2-methyl-, 1,1'-(thiodi-2,1-ethanediyl) ester
CID 118816
2-((1-Methylethyl)thio)ethyl methacrylate
CID 3021096
Ethyl 3-(allylsulfanyl)propanoate
CID 534256
Propionic acid, 3-(allylthio)-, butyl ester
CID 534800
Diprop-2-en-1-yl 3,3'-sulfanediyldipropanoate
CID 14434560
Ethyl 2-prop-2-enylsulfanylpropanoate
CID 75790741
Butyl 3-{[2-(acetyloxy)-3-(allyloxy)propyl]sulfanyl}propanoate
CID 102524370
Di-2-butenyl thiodiacetate
CID 134828200
ethyl (Z)-3-(2-ethoxy-2-oxoethyl)sulfanylprop-2-enoate
CID 5383955
cis Ethyl carbomethoxyethylthioacrylate
CID 5916052

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(1-oxo-1-prop-2-enoxypropan-2-yl)sulfanylpropanoate?
The IUPAC name of prop-2-enyl 2-(1-oxo-1-prop-2-enoxypropan-2-yl)sulfanylpropanoate (CID 22129436) is prop-2-enyl 2-(1-oxo-1-prop-2-enoxypropan-2-yl)sulfanylpropanoate.
What is the SMILES notation for prop-2-enyl 2-(1-oxo-1-prop-2-enoxypropan-2-yl)sulfanylpropanoate?
The canonical SMILES for prop-2-enyl 2-(1-oxo-1-prop-2-enoxypropan-2-yl)sulfanylpropanoate is C=CCOC(=O)C(C)SC(C)C(=O)OCC=C.
What is the InChIKey of prop-2-enyl 2-(1-oxo-1-prop-2-enoxypropan-2-yl)sulfanylpropanoate?
The InChIKey is AOMREOWXKWDMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-5-7-15-11(13)9(3)17-10(4)12(14)16-8-6-2/h5-6,9-10H,1-2,7-8H2,3-4H3.
What are the key properties of prop-2-enyl 2-(1-oxo-1-prop-2-enoxypropan-2-yl)sulfanylpropanoate?
prop-2-enyl 2-(1-oxo-1-prop-2-enoxypropan-2-yl)sulfanylpropanoate 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 prop-2-enyl 2-(1-oxo-1-prop-2-enoxypropan-2-yl)sulfanylpropanoate is sourced from PubChem (CID 22129436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).