[2-(1,4-oxathiepan-3-yloxy)-2-oxoethyl] prop-2-enoate

C10H14O5S — CID 59638097

IUPAC[2-(1,4-oxathiepan-3-yloxy)-2-oxoethyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)OC1COCCCS1
InChIInChI=1S/C10H14O5S/c1-2-8(11)14-6-9(12)15-10-7-13-4-3-5-16-10/h2,10H,1,3-7H2
InChIKeyVVOQLOYLBDHAMA-UHFFFAOYSA-N
MW246.28 g/mol
LogP0.74
Rot. Bonds4

About [2-(1,4-oxathiepan-3-yloxy)-2-oxoethyl] prop-2-enoate

[2-(1,4-oxathiepan-3-yloxy)-2-oxoethyl] prop-2-enoate (PubChem CID 59638097) has the molecular formula C10H14O5S and a molecular weight of 246.28 g/mol. Its IUPAC name is [2-(1,4-oxathiepan-3-yloxy)-2-oxoethyl] prop-2-enoate.

Molecular Properties

Compound Name[2-(1,4-oxathiepan-3-yloxy)-2-oxoethyl] prop-2-enoate
PubChem CID59638097
Molecular FormulaC10H14O5S
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Name[2-(1,4-oxathiepan-3-yloxy)-2-oxoethyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)OC1COCCCS1
InChIInChI=1S/C10H14O5S/c1-2-8(11)14-6-9(12)15-10-7-13-4-3-5-16-10/h2,10H,1,3-7H2
InChIKeyVVOQLOYLBDHAMA-UHFFFAOYSA-N
XLogP0.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 50.74
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-(1,4-dioxocan-2-yloxy)-2-oxoethyl] prop-2-enoate
CID 59638041
1,4-oxathiocan-3-yl 2-bromoacetate
CID 59637927
1,4-oxathian-3-yl 2-oxoacetate
CID 89393968
3-(3-bromoprop-1-en-2-yloxy)-1,4-oxathiepane
CID 89163439
[2-(4-methyl-2-oxooxan-3-yl)oxy-2-oxoethyl] prop-2-enoate
CID 123601324
[2-(3-methyl-5-oxooxolan-2-yl)oxy-2-oxoethyl] prop-2-enoate
CID 59460095
1,4-oxathian-3-yl 2-oxopropanoate
CID 89393964
(7-methyl-1,4-oxathiepan-3-yl) prop-2-enoate
CID 58183594
(2-ethenoxy-2-oxoethyl) prop-2-enoate
CID 18411317
[2-[(3-formyloxy-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] prop-2-enoate
CID 88872558
[2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate
CID 59623140
[2-(3,4-dimethyl-5-oxooxolan-2-yl)oxy-2-oxoethyl] prop-2-enoate
CID 59460074

Frequently Asked Questions

What is the IUPAC name of [2-(1,4-oxathiepan-3-yloxy)-2-oxoethyl] prop-2-enoate?
The IUPAC name of [2-(1,4-oxathiepan-3-yloxy)-2-oxoethyl] prop-2-enoate (CID 59638097) is [2-(1,4-oxathiepan-3-yloxy)-2-oxoethyl] prop-2-enoate.
What is the SMILES notation for [2-(1,4-oxathiepan-3-yloxy)-2-oxoethyl] prop-2-enoate?
The canonical SMILES for [2-(1,4-oxathiepan-3-yloxy)-2-oxoethyl] prop-2-enoate is C=CC(=O)OCC(=O)OC1COCCCS1.
What is the InChIKey of [2-(1,4-oxathiepan-3-yloxy)-2-oxoethyl] prop-2-enoate?
The InChIKey is VVOQLOYLBDHAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5S/c1-2-8(11)14-6-9(12)15-10-7-13-4-3-5-16-10/h2,10H,1,3-7H2.
What are the key properties of [2-(1,4-oxathiepan-3-yloxy)-2-oxoethyl] prop-2-enoate?
[2-(1,4-oxathiepan-3-yloxy)-2-oxoethyl] prop-2-enoate has a molecular weight of 246.28 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,4-oxathiepan-3-yloxy)-2-oxoethyl] prop-2-enoate is sourced from PubChem (CID 59638097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).