ethane;[1-(1,4-oxathian-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate

C13H22O5S — CID 143850767

IUPACethane;[1-(1,4-oxathian-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(=O)OC1CSCCO1.CC
InChIInChI=1S/C11H16O5S.C2H6/c1-7(2)10(12)15-8(3)11(13)16-9-6-17-5-4-14-9;1-2/h8-9H,1,4-6H2,2-3H3;1-2H3
InChIKeyFRNMOTLHSRMHRR-UHFFFAOYSA-N
MW290.38 g/mol
LogP2.15
Rot. Bonds4

About ethane;[1-(1,4-oxathian-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate

ethane;[1-(1,4-oxathian-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate (PubChem CID 143850767) has the molecular formula C13H22O5S and a molecular weight of 290.38 g/mol. Its IUPAC name is ethane;[1-(1,4-oxathian-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Nameethane;[1-(1,4-oxathian-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate
PubChem CID143850767
Molecular FormulaC13H22O5S
Molecular Weight290.38 g/mol
Exact Mass290.12
IUPAC Nameethane;[1-(1,4-oxathian-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(=O)OC1CSCCO1.CC
InChIInChI=1S/C11H16O5S.C2H6/c1-7(2)10(12)15-8(3)11(13)16-9-6-17-5-4-14-9;1-2/h8-9H,1,4-6H2,2-3H3;1-2H3
InChIKeyFRNMOTLHSRMHRR-UHFFFAOYSA-N
XLogP2.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 52.15
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

[1-(1,4-dioxepan-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 59638102
[1-(1,4-oxathiepan-2-yloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 59638178
1,4-dithian-2-yl 2-methylprop-2-enoate;1,4-dithian-2-yl prop-2-enoate;1,4-oxathian-2-yl 2-methylprop-2-enoate;1,4-oxathian-2-yl prop-2-enoate
CID 158585532
[2-(1,4-oxathian-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
CID 59157356
[1-[(2-methyl-1,4-oxathiepan-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 59638153
[1-oxo-1-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]propan-2-yl] 2-methylprop-2-enoate
CID 70671929
[1-[(2-methyl-1,4-dithian-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 59638161
1,4-oxathian-2-yl 3-chloropropanoate
CID 59638175
propan-2-yl 2-methylprop-2-enoate
CID 146421311
3-(1-adamantyl)pentan-3-yl 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;1,4-oxathian-2-yl 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate
CID 160650551
oxiran-2-yl 2-methylprop-2-enoate
CID 20678066
1-hydroxysulfanylethyl 2-methylprop-2-enoate
CID 23363156

Frequently Asked Questions

What is the IUPAC name of ethane;[1-(1,4-oxathian-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of ethane;[1-(1,4-oxathian-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate (CID 143850767) is ethane;[1-(1,4-oxathian-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for ethane;[1-(1,4-oxathian-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for ethane;[1-(1,4-oxathian-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)C(=O)OC1CSCCO1.CC.
What is the InChIKey of ethane;[1-(1,4-oxathian-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate?
The InChIKey is FRNMOTLHSRMHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5S.C2H6/c1-7(2)10(12)15-8(3)11(13)16-9-6-17-5-4-14-9;1-2/h8-9H,1,4-6H2,2-3H3;1-2H3.
What are the key properties of ethane;[1-(1,4-oxathian-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate?
ethane;[1-(1,4-oxathian-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate has a molecular weight of 290.38 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[1-(1,4-oxathian-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 143850767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).