prop-2-enyl 3-(3-oxo-3-prop-2-enoxypropyl)sulfanylpropanoate

C12H18O4S — CID 14434560

IUPACprop-2-enyl 3-(3-oxo-3-prop-2-enoxypropyl)sulfanylpropanoate
SMILESC=CCOC(=O)CCSCCC(=O)OCC=C
InChIInChI=1S/C12H18O4S/c1-3-7-15-11(13)5-9-17-10-6-12(14)16-8-4-2/h3-4H,1-2,5-10H2
InChIKeyKUNAOSOKOQEGNB-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.96
Rot. Bonds10

About prop-2-enyl 3-(3-oxo-3-prop-2-enoxypropyl)sulfanylpropanoate

prop-2-enyl 3-(3-oxo-3-prop-2-enoxypropyl)sulfanylpropanoate (PubChem CID 14434560) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is prop-2-enyl 3-(3-oxo-3-prop-2-enoxypropyl)sulfanylpropanoate.

Molecular Properties

Compound Nameprop-2-enyl 3-(3-oxo-3-prop-2-enoxypropyl)sulfanylpropanoate
PubChem CID14434560
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Nameprop-2-enyl 3-(3-oxo-3-prop-2-enoxypropyl)sulfanylpropanoate
SMILESC=CCOC(=O)CCSCCC(=O)OCC=C
InChIInChI=1S/C12H18O4S/c1-3-7-15-11(13)5-9-17-10-6-12(14)16-8-4-2/h3-4H,1-2,5-10H2
InChIKeyKUNAOSOKOQEGNB-UHFFFAOYSA-N
XLogP1.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
Ethyl 3-(allylsulfanyl)propanoate
CID 534256
Propionic acid, 3-(allylthio)-, butyl ester
CID 534800
Butyl 3-{[2-(acetyloxy)-3-(allyloxy)propyl]sulfanyl}propanoate
CID 102524370
Di-2-butenyl thiodiacetate
CID 134828200
cis Ethyl carbomethoxyethylthioacrylate
CID 5916052
methyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]sulfanylpropanoate
CID 54608695
Propionic acid, 3-(allylthio)-, propyl ester
CID 534489
Diprop-2-en-1-yl 3,3'-sulfonyldipropanoate
CID 238058
Prop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanyl)ethylsulfanylformate
CID 10969341
Butylthioethylacrylate
CID 12411142

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-(3-oxo-3-prop-2-enoxypropyl)sulfanylpropanoate?
The IUPAC name of prop-2-enyl 3-(3-oxo-3-prop-2-enoxypropyl)sulfanylpropanoate (CID 14434560) is prop-2-enyl 3-(3-oxo-3-prop-2-enoxypropyl)sulfanylpropanoate.
What is the SMILES notation for prop-2-enyl 3-(3-oxo-3-prop-2-enoxypropyl)sulfanylpropanoate?
The canonical SMILES for prop-2-enyl 3-(3-oxo-3-prop-2-enoxypropyl)sulfanylpropanoate is C=CCOC(=O)CCSCCC(=O)OCC=C.
What is the InChIKey of prop-2-enyl 3-(3-oxo-3-prop-2-enoxypropyl)sulfanylpropanoate?
The InChIKey is KUNAOSOKOQEGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-3-7-15-11(13)5-9-17-10-6-12(14)16-8-4-2/h3-4H,1-2,5-10H2.
What are the key properties of prop-2-enyl 3-(3-oxo-3-prop-2-enoxypropyl)sulfanylpropanoate?
prop-2-enyl 3-(3-oxo-3-prop-2-enoxypropyl)sulfanylpropanoate has a molecular weight of 258.34 g/mol, XLogP of 1.96, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-(3-oxo-3-prop-2-enoxypropyl)sulfanylpropanoate is sourced from PubChem (CID 14434560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).