ethyl 2-prop-2-enylsulfanylacetate

C7H12O2S — CID 12717294

IUPACethyl 2-prop-2-enylsulfanylacetate
SMILESC=CCSCC(=O)OCC
InChIInChI=1S/C7H12O2S/c1-3-5-10-6-7(8)9-4-2/h3H,1,4-6H2,2H3
InChIKeyGTKVSYWEZRZLPE-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.47
Rot. Bonds5

About ethyl 2-prop-2-enylsulfanylacetate

ethyl 2-prop-2-enylsulfanylacetate (PubChem CID 12717294) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is ethyl 2-prop-2-enylsulfanylacetate.

Molecular Properties

Compound Nameethyl 2-prop-2-enylsulfanylacetate
PubChem CID12717294
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Nameethyl 2-prop-2-enylsulfanylacetate
SMILESC=CCSCC(=O)OCC
InChIInChI=1S/C7H12O2S/c1-3-5-10-6-7(8)9-4-2/h3H,1,4-6H2,2H3
InChIKeyGTKVSYWEZRZLPE-UHFFFAOYSA-N
XLogP1.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.47
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

Methyl allylthioacetate
CID 144567
Diallyl thiodiacetate
CID 22740
2-(Ethylthio)ethyl acrylate
CID 27134
1-Vinylthio-2-acetoxyethane
CID 18985244
Ethyl 3-(allylsulfanyl)propanoate
CID 534256
Propionic acid, 3-(allylthio)-, butyl ester
CID 534800
Propionic acid, 3-(allylthio)-, sec-butyl ester
CID 535126
Propionic acid, 3-(allylthio)-, methyl ester
CID 560220
Ethyl 2-prop-2-enylsulfanylpropanoate
CID 75790741
2-Acetoxy-2,5-dihydrothiophene
CID 129784804
1-Vinylthio-2-propionyloxyethane
CID 129808379
Ethyl {[2-(prop-1-en-2-yloxy)ethyl]sulfanyl}acetate
CID 145713962

Frequently Asked Questions

What is the IUPAC name of ethyl 2-prop-2-enylsulfanylacetate?
The IUPAC name of ethyl 2-prop-2-enylsulfanylacetate (CID 12717294) is ethyl 2-prop-2-enylsulfanylacetate.
What is the SMILES notation for ethyl 2-prop-2-enylsulfanylacetate?
The canonical SMILES for ethyl 2-prop-2-enylsulfanylacetate is C=CCSCC(=O)OCC.
What is the InChIKey of ethyl 2-prop-2-enylsulfanylacetate?
The InChIKey is GTKVSYWEZRZLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-3-5-10-6-7(8)9-4-2/h3H,1,4-6H2,2H3.
What are the key properties of ethyl 2-prop-2-enylsulfanylacetate?
ethyl 2-prop-2-enylsulfanylacetate has a molecular weight of 160.24 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-prop-2-enylsulfanylacetate is sourced from PubChem (CID 12717294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).