ethylsulfanylcarbonyloxymethyl 2-methylprop-2-enoate

C8H12O4S — CID 23371995

IUPACethylsulfanylcarbonyloxymethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCOC(=O)SCC
InChIInChI=1S/C8H12O4S/c1-4-13-8(10)12-5-11-7(9)6(2)3/h2,4-5H2,1,3H3
InChIKeyVLLZALNTASHOAH-UHFFFAOYSA-N
MW204.25 g/mol
LogP1.95
Rot. Bonds4

About ethylsulfanylcarbonyloxymethyl 2-methylprop-2-enoate

ethylsulfanylcarbonyloxymethyl 2-methylprop-2-enoate (PubChem CID 23371995) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is ethylsulfanylcarbonyloxymethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Nameethylsulfanylcarbonyloxymethyl 2-methylprop-2-enoate
PubChem CID23371995
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Nameethylsulfanylcarbonyloxymethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCOC(=O)SCC
InChIInChI=1S/C8H12O4S/c1-4-13-8(10)12-5-11-7(9)6(2)3/h2,4-5H2,1,3H3
InChIKeyVLLZALNTASHOAH-UHFFFAOYSA-N
XLogP1.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methylprop-2-enoate
CID 130475774
2-O-[[2-[2-(2-methylidenebutanoyloxy)ethoxy]-2-oxoacetyl]oxymethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] oxalate
CID 170394745
methane;2-methylprop-2-enoyloxymethyl 3-oxobutanoate
CID 159376131
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
ethyl 2-methylprop-2-enoate;methane
CID 159235789
tris(hydroxymethyl 2-methylprop-2-enoate);propane
CID 157070076
sodium;ethyl 2-methylprop-2-enoate;hydride
CID 173442862
tributylsilyloxymethyl 2-methylprop-2-enoate
CID 171058418
4-(2-methylprop-2-enoyloxymethoxy)butoxymethyl 2-methylprop-2-enoate
CID 58944381
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937

Frequently Asked Questions

What is the IUPAC name of ethylsulfanylcarbonyloxymethyl 2-methylprop-2-enoate?
The IUPAC name of ethylsulfanylcarbonyloxymethyl 2-methylprop-2-enoate (CID 23371995) is ethylsulfanylcarbonyloxymethyl 2-methylprop-2-enoate.
What is the SMILES notation for ethylsulfanylcarbonyloxymethyl 2-methylprop-2-enoate?
The canonical SMILES for ethylsulfanylcarbonyloxymethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCOC(=O)SCC.
What is the InChIKey of ethylsulfanylcarbonyloxymethyl 2-methylprop-2-enoate?
The InChIKey is VLLZALNTASHOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S/c1-4-13-8(10)12-5-11-7(9)6(2)3/h2,4-5H2,1,3H3.
What are the key properties of ethylsulfanylcarbonyloxymethyl 2-methylprop-2-enoate?
ethylsulfanylcarbonyloxymethyl 2-methylprop-2-enoate has a molecular weight of 204.25 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethylsulfanylcarbonyloxymethyl 2-methylprop-2-enoate is sourced from PubChem (CID 23371995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).