[(6E)-2-methyl-5,8-dihydro-4H-1,3-dioxocin-5-yl] methylsulfanylformate

C9H14O4S — CID 90182576

IUPAC[(6E)-2-methyl-5,8-dihydro-4H-1,3-dioxocin-5-yl] methylsulfanylformate
SMILESCSC(=O)OC1/C=C\COC(C)OC1
InChIInChI=1S/C9H14O4S/c1-7-11-5-3-4-8(6-12-7)13-9(10)14-2/h3-4,7-8H,5-6H2,1-2H3/b4-3-
InChIKeyLURZRVOEJFHEPV-ARJAWSKDSA-N
MW218.27 g/mol
LogP1.80
Rot. Bonds1

About [(6E)-2-methyl-5,8-dihydro-4H-1,3-dioxocin-5-yl] methylsulfanylformate

[(6E)-2-methyl-5,8-dihydro-4H-1,3-dioxocin-5-yl] methylsulfanylformate (PubChem CID 90182576) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is [(6E)-2-methyl-5,8-dihydro-4H-1,3-dioxocin-5-yl] methylsulfanylformate.

Molecular Properties

Compound Name[(6E)-2-methyl-5,8-dihydro-4H-1,3-dioxocin-5-yl] methylsulfanylformate
PubChem CID90182576
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name[(6E)-2-methyl-5,8-dihydro-4H-1,3-dioxocin-5-yl] methylsulfanylformate
SMILESCSC(=O)OC1/C=C\COC(C)OC1
InChIInChI=1S/C9H14O4S/c1-7-11-5-3-4-8(6-12-7)13-9(10)14-2/h3-4,7-8H,5-6H2,1-2H3/b4-3-
InChIKeyLURZRVOEJFHEPV-ARJAWSKDSA-N
XLogP1.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6E)-2-methyl-5,8-dihydro-4H-1,3-dioxocin-5-yl] methylsulfanylformate?
The IUPAC name of [(6E)-2-methyl-5,8-dihydro-4H-1,3-dioxocin-5-yl] methylsulfanylformate (CID 90182576) is [(6E)-2-methyl-5,8-dihydro-4H-1,3-dioxocin-5-yl] methylsulfanylformate.
What is the SMILES notation for [(6E)-2-methyl-5,8-dihydro-4H-1,3-dioxocin-5-yl] methylsulfanylformate?
The canonical SMILES for [(6E)-2-methyl-5,8-dihydro-4H-1,3-dioxocin-5-yl] methylsulfanylformate is CSC(=O)OC1/C=C\COC(C)OC1.
What is the InChIKey of [(6E)-2-methyl-5,8-dihydro-4H-1,3-dioxocin-5-yl] methylsulfanylformate?
The InChIKey is LURZRVOEJFHEPV-ARJAWSKDSA-N. The full InChI is InChI=1S/C9H14O4S/c1-7-11-5-3-4-8(6-12-7)13-9(10)14-2/h3-4,7-8H,5-6H2,1-2H3/b4-3-.
What are the key properties of [(6E)-2-methyl-5,8-dihydro-4H-1,3-dioxocin-5-yl] methylsulfanylformate?
[(6E)-2-methyl-5,8-dihydro-4H-1,3-dioxocin-5-yl] methylsulfanylformate has a molecular weight of 218.27 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-2-methyl-5,8-dihydro-4H-1,3-dioxocin-5-yl] methylsulfanylformate is sourced from PubChem (CID 90182576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).