[1-[(2-methyl-1,4-oxathiepan-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate

C13H20O5S — CID 59638153

IUPAC[1-[(2-methyl-1,4-oxathiepan-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(=O)OC1(C)CSCCCO1
InChIInChI=1S/C13H20O5S/c1-9(2)11(14)17-10(3)12(15)18-13(4)8-19-7-5-6-16-13/h10H,1,5-8H2,2-4H3
InChIKeyDSJQBINODPFAKF-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.91
Rot. Bonds4

About [1-[(2-methyl-1,4-oxathiepan-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate

[1-[(2-methyl-1,4-oxathiepan-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate (PubChem CID 59638153) has the molecular formula C13H20O5S and a molecular weight of 288.37 g/mol. Its IUPAC name is [1-[(2-methyl-1,4-oxathiepan-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-[(2-methyl-1,4-oxathiepan-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate
PubChem CID59638153
Molecular FormulaC13H20O5S
Molecular Weight288.37 g/mol
Exact Mass288.10
IUPAC Name[1-[(2-methyl-1,4-oxathiepan-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(=O)OC1(C)CSCCCO1
InChIInChI=1S/C13H20O5S/c1-9(2)11(14)17-10(3)12(15)18-13(4)8-19-7-5-6-16-13/h10H,1,5-8H2,2-4H3
InChIKeyDSJQBINODPFAKF-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 ≤ 500288.37
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

[1-[(2-methyl-1,4-dithian-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 59638161
ethane;[1-(1,4-oxathian-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 143850767
(2-methyl-1,4-oxathian-2-yl) prop-2-enoate
CID 58183483
(2-methyloxan-2-yl) 2-methylprop-2-eneperoxoate
CID 141130139
1-(2-methyl-1,3-dithian-2-yl)ethyl 2-methylprop-2-enoate
CID 22891758
[2-[(2-methyl-1,4-dithiepan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59638158
[1-(1,4-dioxepan-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 59638102
methyl (2-methyloxolan-2-yl) carbonate
CID 139836783
1-[(3R)-3-methyl-2-oxooxolan-3-yl]ethyl 2-methylprop-2-enoate
CID 166649248
1-(3-methyl-2-oxooxolan-3-yl)ethyl 2-methylprop-2-enoate
CID 132519026
propan-2-yl 2-methylprop-2-enoate
CID 146421311
methanol;2-(2-methylprop-2-enoyloxy)propanoic acid
CID 174868597

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methyl-1,4-oxathiepan-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-[(2-methyl-1,4-oxathiepan-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate (CID 59638153) is [1-[(2-methyl-1,4-oxathiepan-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-[(2-methyl-1,4-oxathiepan-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-[(2-methyl-1,4-oxathiepan-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)C(=O)OC1(C)CSCCCO1.
What is the InChIKey of [1-[(2-methyl-1,4-oxathiepan-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate?
The InChIKey is DSJQBINODPFAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5S/c1-9(2)11(14)17-10(3)12(15)18-13(4)8-19-7-5-6-16-13/h10H,1,5-8H2,2-4H3.
What are the key properties of [1-[(2-methyl-1,4-oxathiepan-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate?
[1-[(2-methyl-1,4-oxathiepan-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate has a molecular weight of 288.37 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 [1-[(2-methyl-1,4-oxathiepan-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 59638153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).