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

C12H18O4S2 — CID 59638161

IUPAC[1-[(2-methyl-1,4-dithian-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(=O)OC1(C)CSCCS1
InChIInChI=1S/C12H18O4S2/c1-8(2)10(13)15-9(3)11(14)16-12(4)7-17-5-6-18-12/h9H,1,5-7H2,2-4H3
InChIKeyIHPHLYNRLFDXDY-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.23
Rot. Bonds4

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

[1-[(2-methyl-1,4-dithian-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate (PubChem CID 59638161) has the molecular formula C12H18O4S2 and a molecular weight of 290.41 g/mol. Its IUPAC name is [1-[(2-methyl-1,4-dithian-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-[(2-methyl-1,4-dithian-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate
PubChem CID59638161
Molecular FormulaC12H18O4S2
Molecular Weight290.41 g/mol
Exact Mass290.06
IUPAC Name[1-[(2-methyl-1,4-dithian-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(=O)OC1(C)CSCCS1
InChIInChI=1S/C12H18O4S2/c1-8(2)10(13)15-9(3)11(14)16-12(4)7-17-5-6-18-12/h9H,1,5-7H2,2-4H3
InChIKeyIHPHLYNRLFDXDY-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
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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Frequently Asked Questions

What is the IUPAC name of [1-[(2-methyl-1,4-dithian-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-[(2-methyl-1,4-dithian-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate (CID 59638161) is [1-[(2-methyl-1,4-dithian-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-[(2-methyl-1,4-dithian-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-[(2-methyl-1,4-dithian-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)C(=O)OC1(C)CSCCS1.
What is the InChIKey of [1-[(2-methyl-1,4-dithian-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate?
The InChIKey is IHPHLYNRLFDXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S2/c1-8(2)10(13)15-9(3)11(14)16-12(4)7-17-5-6-18-12/h9H,1,5-7H2,2-4H3.
What are the key properties of [1-[(2-methyl-1,4-dithian-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate?
[1-[(2-methyl-1,4-dithian-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate has a molecular weight of 290.41 g/mol, XLogP of 2.23, 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-dithian-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 59638161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).