2-(2-methylsulfanylacetyl)sulfanylethyl prop-2-enoate

C8H12O3S2 — CID 18720572

IUPAC2-(2-methylsulfanylacetyl)sulfanylethyl prop-2-enoate
SMILESC=CC(=O)OCCSC(=O)CSC
InChIInChI=1S/C8H12O3S2/c1-3-7(9)11-4-5-13-8(10)6-12-2/h3H,1,4-6H2,2H3
InChIKeyKTDIEAZNEYHHAA-UHFFFAOYSA-N
MW220.31 g/mol
LogP1.34
Rot. Bonds6

About 2-(2-methylsulfanylacetyl)sulfanylethyl prop-2-enoate

2-(2-methylsulfanylacetyl)sulfanylethyl prop-2-enoate (PubChem CID 18720572) has the molecular formula C8H12O3S2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 2-(2-methylsulfanylacetyl)sulfanylethyl prop-2-enoate.

Molecular Properties

Compound Name2-(2-methylsulfanylacetyl)sulfanylethyl prop-2-enoate
PubChem CID18720572
Molecular FormulaC8H12O3S2
Molecular Weight220.31 g/mol
Exact Mass220.02
IUPAC Name2-(2-methylsulfanylacetyl)sulfanylethyl prop-2-enoate
SMILESC=CC(=O)OCCSC(=O)CSC
InChIInChI=1S/C8H12O3S2/c1-3-7(9)11-4-5-13-8(10)6-12-2/h3H,1,4-6H2,2H3
InChIKeyKTDIEAZNEYHHAA-UHFFFAOYSA-N
XLogP1.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-(methylthio)-2-propenoate, (2E)-
CID 5369325
Ethyl 3-(methylthio)-2-propenoate, (2Z)-
CID 5369326
2-(Methylthio)ethyl acrylate
CID 20973
2-Propenoic acid, 1,1'-(thiodi-2,1-ethanediyl) ester
CID 88213
Ethyl 3-methylsulfanylprop-2-enoate
CID 518791
Butyl beta-(methylthio)acrylate
CID 71587283
Methyl 3-(methylthio)-(E)-2-propenoate
CID 5369323
Diallyl thiodiacetate
CID 22740
2-(Ethylthio)ethyl acrylate
CID 27134
Sulfonium, 2-acryloxyethyldimethyl-, methyl sulfate
CID 78549
2-(Methylsulfinyl)ethyl Acrylate
CID 11469245
Methyl 3-(methylthio)-(Z)-2-propenoate
CID 5369322

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylacetyl)sulfanylethyl prop-2-enoate?
The IUPAC name of 2-(2-methylsulfanylacetyl)sulfanylethyl prop-2-enoate (CID 18720572) is 2-(2-methylsulfanylacetyl)sulfanylethyl prop-2-enoate.
What is the SMILES notation for 2-(2-methylsulfanylacetyl)sulfanylethyl prop-2-enoate?
The canonical SMILES for 2-(2-methylsulfanylacetyl)sulfanylethyl prop-2-enoate is C=CC(=O)OCCSC(=O)CSC.
What is the InChIKey of 2-(2-methylsulfanylacetyl)sulfanylethyl prop-2-enoate?
The InChIKey is KTDIEAZNEYHHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S2/c1-3-7(9)11-4-5-13-8(10)6-12-2/h3H,1,4-6H2,2H3.
What are the key properties of 2-(2-methylsulfanylacetyl)sulfanylethyl prop-2-enoate?
2-(2-methylsulfanylacetyl)sulfanylethyl prop-2-enoate has a molecular weight of 220.31 g/mol, XLogP of 1.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylacetyl)sulfanylethyl prop-2-enoate is sourced from PubChem (CID 18720572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).