[2-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate

C13H20O5S — CID 59637931

IUPAC[2-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC1(C)COCCCCS1
InChIInChI=1S/C13H20O5S/c1-10(2)12(15)17-8-11(14)18-13(3)9-16-6-4-5-7-19-13/h1,4-9H2,2-3H3
InChIKeyDKEJRXMMTAUQSZ-UHFFFAOYSA-N
MW288.36 g/mol
LogP1.91
Rot. Bonds4

About [2-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate

[2-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate (PubChem CID 59637931) has the molecular formula C13H20O5S and a molecular weight of 288.36 g/mol. Its IUPAC name is [2-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
PubChem CID59637931
Molecular FormulaC13H20O5S
Molecular Weight288.36 g/mol
Exact Mass288.10
IUPAC Name[2-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC1(C)COCCCCS1
InChIInChI=1S/C13H20O5S/c1-10(2)12(15)17-8-11(14)18-13(3)9-16-6-4-5-7-19-13/h1,4-9H2,2-3H3
InChIKeyDKEJRXMMTAUQSZ-UHFFFAOYSA-N
XLogP1.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 59637921
[2-[(2-methyl-1,4-dithiepan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59638158
(3-methyl-1,4-oxathiepan-3-yl) 2-chloroacetate
CID 59637912
[2-oxo-2-(1-prop-1-en-2-ylcyclohexyl)oxyethyl] 2-methylprop-2-enoate
CID 159618515
oxolane;propyl 2-methylprop-2-enoate
CID 175153553
[2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 87168536
[2-[2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 58663419
(2-methoxy-2-oxoethyl) 2-methylprop-2-enoate
CID 22289237
[2-[(2-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] prop-2-enoate
CID 59638156
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate;oxolane
CID 90200711
ethene;[2-[2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 173091400
[2-[[4,4-dimethyl-2,5,5-tris(trifluoromethyl)-1,3-dioxolan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 88895128

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate (CID 59637931) is [2-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)OC1(C)COCCCCS1.
What is the InChIKey of [2-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The InChIKey is DKEJRXMMTAUQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5S/c1-10(2)12(15)17-8-11(14)18-13(3)9-16-6-4-5-7-19-13/h1,4-9H2,2-3H3.
What are the key properties of [2-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate?
[2-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate has a molecular weight of 288.36 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 59637931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).