[2-[(2-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] prop-2-enoate

C10H14O4S2 — CID 59638156

IUPAC[2-[(2-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)OC1(C)CSCCS1
InChIInChI=1S/C10H14O4S2/c1-3-8(11)13-6-9(12)14-10(2)7-15-4-5-16-10/h3H,1,4-7H2,2H3
InChIKeyZRLRTOQSCLFMKB-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.46
Rot. Bonds4

About [2-[(2-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] prop-2-enoate

[2-[(2-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] prop-2-enoate (PubChem CID 59638156) has the molecular formula C10H14O4S2 and a molecular weight of 262.35 g/mol. Its IUPAC name is [2-[(2-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[(2-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] prop-2-enoate
PubChem CID59638156
Molecular FormulaC10H14O4S2
Molecular Weight262.35 g/mol
Exact Mass262.03
IUPAC Name[2-[(2-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)OC1(C)CSCCS1
InChIInChI=1S/C10H14O4S2/c1-3-8(11)13-6-9(12)14-10(2)7-15-4-5-16-10/h3H,1,4-7H2,2H3
InChIKeyZRLRTOQSCLFMKB-UHFFFAOYSA-N
XLogP1.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.46
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

[2-[(2-methyl-1,4-dithiepan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59638158
(2-ethenoxy-2-oxoethyl) prop-2-enoate
CID 18411317
(2-methyl-1,4-oxathian-2-yl) prop-2-enoate
CID 58183483
[2-(methylamino)-2-oxoethyl] prop-2-enoate
CID 141279925
[2-[(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate
CID 59623279
[2-oxo-2-[(2-prop-2-enyl-2-adamantyl)oxy]ethyl] prop-2-enoate
CID 68570388
ethyl prop-2-enoate;hydroiodide
CID 159738872
2-(prop-2-enoyloxymethyl)prop-2-enyl prop-2-enoate
CID 87837964
methane;2-oxobut-3-enyl prop-2-enoate
CID 161424995
[2-[(3,5-dihydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-hydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate
CID 91509195
[2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] prop-2-enoate
CID 91269774
1,4-dithiaspiro[4.4]nonan-9-ylmethyl prop-2-enoate
CID 102477095

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] prop-2-enoate?
The IUPAC name of [2-[(2-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] prop-2-enoate (CID 59638156) is [2-[(2-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] prop-2-enoate.
What is the SMILES notation for [2-[(2-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] prop-2-enoate?
The canonical SMILES for [2-[(2-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] prop-2-enoate is C=CC(=O)OCC(=O)OC1(C)CSCCS1.
What is the InChIKey of [2-[(2-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] prop-2-enoate?
The InChIKey is ZRLRTOQSCLFMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S2/c1-3-8(11)13-6-9(12)14-10(2)7-15-4-5-16-10/h3H,1,4-7H2,2H3.
What are the key properties of [2-[(2-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] prop-2-enoate?
[2-[(2-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] prop-2-enoate has a molecular weight of 262.35 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] prop-2-enoate is sourced from PubChem (CID 59638156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).