methyl (Z)-3-(2-ethoxy-2-oxoethyl)sulfanylprop-2-enoate

C8H12O4S — CID 25214073

IUPACmethyl (Z)-3-(2-ethoxy-2-oxoethyl)sulfanylprop-2-enoate
SMILESCCOC(=O)CS/C=C\C(=O)OC
InChIInChI=1S/C8H12O4S/c1-3-12-8(10)6-13-5-4-7(9)11-2/h4-5H,3,6H2,1-2H3/b5-4-
InChIKeyCCROKXABIHOURL-PLNGDYQASA-N
MW204.25 g/mol
LogP0.97
Rot. Bonds5

About methyl (Z)-3-(2-ethoxy-2-oxoethyl)sulfanylprop-2-enoate

methyl (Z)-3-(2-ethoxy-2-oxoethyl)sulfanylprop-2-enoate (PubChem CID 25214073) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is methyl (Z)-3-(2-ethoxy-2-oxoethyl)sulfanylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(2-ethoxy-2-oxoethyl)sulfanylprop-2-enoate
PubChem CID25214073
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Namemethyl (Z)-3-(2-ethoxy-2-oxoethyl)sulfanylprop-2-enoate
SMILESCCOC(=O)CS/C=C\C(=O)OC
InChIInChI=1S/C8H12O4S/c1-3-12-8(10)6-13-5-4-7(9)11-2/h4-5H,3,6H2,1-2H3/b5-4-
InChIKeyCCROKXABIHOURL-PLNGDYQASA-N
XLogP0.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-aminobutylsulfanyl)prop-2-enoate
CID 79888783
methyl (E)-3-[4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]prop-2-enoate
CID 10564709
dimethyl (Z)-but-2-enedioate;ethyl acetate
CID 174859797
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
methyl (E)-3-(cyanomethylsulfanyl)prop-2-enoate
CID 19374726
5-O-ethyl 1-O-methyl (E)-3-methylpent-2-enedioate
CID 5372586
methyl 3-(2,3-dihydroxypropylsulfanyl)prop-2-enoate
CID 79889268
ethyl 2-(methoxycarbonyldisulfanyl)acetate
CID 542311
ethyl 2-bromosulfanylacetate
CID 12575404
ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanylethylsulfanyl]acetate
CID 86061361
diethyl (Z)-3,6-dioxooct-4-enedioate
CID 141136396

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(2-ethoxy-2-oxoethyl)sulfanylprop-2-enoate?
The IUPAC name of methyl (Z)-3-(2-ethoxy-2-oxoethyl)sulfanylprop-2-enoate (CID 25214073) is methyl (Z)-3-(2-ethoxy-2-oxoethyl)sulfanylprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(2-ethoxy-2-oxoethyl)sulfanylprop-2-enoate?
The canonical SMILES for methyl (Z)-3-(2-ethoxy-2-oxoethyl)sulfanylprop-2-enoate is CCOC(=O)CS/C=C\C(=O)OC.
What is the InChIKey of methyl (Z)-3-(2-ethoxy-2-oxoethyl)sulfanylprop-2-enoate?
The InChIKey is CCROKXABIHOURL-PLNGDYQASA-N. The full InChI is InChI=1S/C8H12O4S/c1-3-12-8(10)6-13-5-4-7(9)11-2/h4-5H,3,6H2,1-2H3/b5-4-.
What are the key properties of methyl (Z)-3-(2-ethoxy-2-oxoethyl)sulfanylprop-2-enoate?
methyl (Z)-3-(2-ethoxy-2-oxoethyl)sulfanylprop-2-enoate has a molecular weight of 204.25 g/mol, XLogP of 0.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(2-ethoxy-2-oxoethyl)sulfanylprop-2-enoate is sourced from PubChem (CID 25214073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).