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

C12H18O4S2 — CID 59638158

IUPAC[2-[(2-methyl-1,4-dithiepan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC1(C)CSCCCS1
InChIInChI=1S/C12H18O4S2/c1-9(2)11(14)15-7-10(13)16-12(3)8-17-5-4-6-18-12/h1,4-8H2,2-3H3
InChIKeyYAKIOEWJJIJYCR-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.24
Rot. Bonds4

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

[2-[(2-methyl-1,4-dithiepan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate (PubChem CID 59638158) has the molecular formula C12H18O4S2 and a molecular weight of 290.41 g/mol. Its IUPAC name is [2-[(2-methyl-1,4-dithiepan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[(2-methyl-1,4-dithiepan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
PubChem CID59638158
Molecular FormulaC12H18O4S2
Molecular Weight290.41 g/mol
Exact Mass290.06
IUPAC Name[2-[(2-methyl-1,4-dithiepan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC1(C)CSCCCS1
InChIInChI=1S/C12H18O4S2/c1-9(2)11(14)15-7-10(13)16-12(3)8-17-5-4-6-18-12/h1,4-8H2,2-3H3
InChIKeyYAKIOEWJJIJYCR-UHFFFAOYSA-N
XLogP2.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.24
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-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59637931
[2-[(2-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] prop-2-enoate
CID 59638156
[1-[(2-methyl-1,4-dithian-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 59638161
[3-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 59637921
(2-methyl-1,4-dithian-2-yl) 2-chloroacetate
CID 59637981
[2-oxo-2-(1-prop-1-en-2-ylcyclohexyl)oxyethyl] 2-methylprop-2-enoate
CID 159618515
[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
1-(2-methyl-1,3-dithian-2-yl)ethyl 2-methylprop-2-enoate
CID 22891758
ethene;[2-[2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 173091400
[2-(1-methylcyclohexyl)-2-oxoethyl] 2-methylprop-2-enoate
CID 68781991

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methyl-1,4-dithiepan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[(2-methyl-1,4-dithiepan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate (CID 59638158) is [2-[(2-methyl-1,4-dithiepan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[(2-methyl-1,4-dithiepan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[(2-methyl-1,4-dithiepan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)OC1(C)CSCCCS1.
What is the InChIKey of [2-[(2-methyl-1,4-dithiepan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The InChIKey is YAKIOEWJJIJYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S2/c1-9(2)11(14)15-7-10(13)16-12(3)8-17-5-4-6-18-12/h1,4-8H2,2-3H3.
What are the key properties of [2-[(2-methyl-1,4-dithiepan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate?
[2-[(2-methyl-1,4-dithiepan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate has a molecular weight of 290.41 g/mol, XLogP of 2.24, 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-dithiepan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 59638158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).