ethyl 3-methyl-2-[(E)-2-sulfanylbut-2-enoyl]oxybutanoate

C11H18O4S — CID 173476311

IUPACethyl 3-methyl-2-[(E)-2-sulfanylbut-2-enoyl]oxybutanoate
SMILESC/C=C(/S)C(=O)OC(C(=O)OCC)C(C)C
InChIInChI=1S/C11H18O4S/c1-5-8(16)10(12)15-9(7(3)4)11(13)14-6-2/h5,7,9,16H,6H2,1-4H3/b8-5+
InChIKeyXZIYSFPDQDAPOD-VMPITWQZSA-N
MW246.33 g/mol
LogP1.95
Rot. Bonds5

About ethyl 3-methyl-2-[(E)-2-sulfanylbut-2-enoyl]oxybutanoate

ethyl 3-methyl-2-[(E)-2-sulfanylbut-2-enoyl]oxybutanoate (PubChem CID 173476311) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is ethyl 3-methyl-2-[(E)-2-sulfanylbut-2-enoyl]oxybutanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[(E)-2-sulfanylbut-2-enoyl]oxybutanoate
PubChem CID173476311
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Nameethyl 3-methyl-2-[(E)-2-sulfanylbut-2-enoyl]oxybutanoate
SMILESC/C=C(/S)C(=O)OC(C(=O)OCC)C(C)C
InChIInChI=1S/C11H18O4S/c1-5-8(16)10(12)15-9(7(3)4)11(13)14-6-2/h5,7,9,16H,6H2,1-4H3/b8-5+
InChIKeyXZIYSFPDQDAPOD-VMPITWQZSA-N
XLogP1.95
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutanoate
CID 173476310
(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-hept-3-enoate
CID 58337417
(1-ethoxy-3-methyl-1-oxobutan-2-yl) dodecanoate
CID 58052162
(1-ethoxy-3-methyl-1-oxobutan-2-yl) octanoate
CID 58096719
(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-docos-13-enoate
CID 88565316
1-O-ethyl 4-O-propan-2-yl 2-propan-2-ylbutanedioate
CID 174674506
[(2R)-1-ethoxy-1-oxopropan-2-yl]azanium
CID 6932860
ethyl 2-chloro-2-hydroxyacetate
CID 19966506
diethyl (2R,3R)-2-(2-ethoxy-2-oxoacetyl)oxy-3-prop-2-enoxybutanedioate
CID 132821002
ethyl 2-acetyloxy-3-methyl-4-oxobutanoate
CID 54473881
ethyl 2-ethylidene-3-methylheptanoate
CID 86741679
ethyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate
CID 75487151

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[(E)-2-sulfanylbut-2-enoyl]oxybutanoate?
The IUPAC name of ethyl 3-methyl-2-[(E)-2-sulfanylbut-2-enoyl]oxybutanoate (CID 173476311) is ethyl 3-methyl-2-[(E)-2-sulfanylbut-2-enoyl]oxybutanoate.
What is the SMILES notation for ethyl 3-methyl-2-[(E)-2-sulfanylbut-2-enoyl]oxybutanoate?
The canonical SMILES for ethyl 3-methyl-2-[(E)-2-sulfanylbut-2-enoyl]oxybutanoate is C/C=C(/S)C(=O)OC(C(=O)OCC)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-[(E)-2-sulfanylbut-2-enoyl]oxybutanoate?
The InChIKey is XZIYSFPDQDAPOD-VMPITWQZSA-N. The full InChI is InChI=1S/C11H18O4S/c1-5-8(16)10(12)15-9(7(3)4)11(13)14-6-2/h5,7,9,16H,6H2,1-4H3/b8-5+.
What are the key properties of ethyl 3-methyl-2-[(E)-2-sulfanylbut-2-enoyl]oxybutanoate?
ethyl 3-methyl-2-[(E)-2-sulfanylbut-2-enoyl]oxybutanoate has a molecular weight of 246.33 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[(E)-2-sulfanylbut-2-enoyl]oxybutanoate is sourced from PubChem (CID 173476311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).