methylperoxy 2-methylsulfanyl-2-oxoethaneperoxoate

C4H6O6S — CID 146247765

IUPACmethylperoxy 2-methylsulfanyl-2-oxoethaneperoxoate
SMILESCOOOOC(=O)C(=O)SC
InChIInChI=1S/C4H6O6S/c1-7-9-10-8-3(5)4(6)11-2/h1-2H3
InChIKeyDFJZSQPCINTXBT-UHFFFAOYSA-N
MW182.15 g/mol
LogP-0.16
Rot. Bonds3

About methylperoxy 2-methylsulfanyl-2-oxoethaneperoxoate

methylperoxy 2-methylsulfanyl-2-oxoethaneperoxoate (PubChem CID 146247765) has the molecular formula C4H6O6S and a molecular weight of 182.15 g/mol. Its IUPAC name is methylperoxy 2-methylsulfanyl-2-oxoethaneperoxoate.

Molecular Properties

Compound Namemethylperoxy 2-methylsulfanyl-2-oxoethaneperoxoate
PubChem CID146247765
Molecular FormulaC4H6O6S
Molecular Weight182.15 g/mol
Exact Mass181.99
IUPAC Namemethylperoxy 2-methylsulfanyl-2-oxoethaneperoxoate
SMILESCOOOOC(=O)C(=O)SC
InChIInChI=1S/C4H6O6S/c1-7-9-10-8-3(5)4(6)11-2/h1-2H3
InChIKeyDFJZSQPCINTXBT-UHFFFAOYSA-N
XLogP-0.16
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.15
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methylperoxyperoxymethane
CID 22227462
dimethyl 2,3-bis(methylsulfanyl)but-2-enedioate
CID 54027121
2-oxalooxyperoxy-2-oxoacetic acid;dihydrate
CID 141168013
dimethyl (Z)-but-2-enediperoxoate
CID 118352709
hydroperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxymethane
CID 121449840
methylsulfanylcarbonyl methylsulfanylformate
CID 175457935
acetyloxyperoxy ethaneperoxoate
CID 171629895
methoxy hydrogen carbonate
CID 19018247
dimethyl oxalate
CID 11120
S-methyl 2-(4-methoxyphenyl)-2-oxoethanethioate
CID 12957088
methyl 3-dimethylsilyl-2-methylbut-2-eneperoxoate
CID 175511964
methyl (NE)-N-[amino(methylsulfanyl)methylidene]carbamate
CID 6509661

Frequently Asked Questions

What is the IUPAC name of methylperoxy 2-methylsulfanyl-2-oxoethaneperoxoate?
The IUPAC name of methylperoxy 2-methylsulfanyl-2-oxoethaneperoxoate (CID 146247765) is methylperoxy 2-methylsulfanyl-2-oxoethaneperoxoate.
What is the SMILES notation for methylperoxy 2-methylsulfanyl-2-oxoethaneperoxoate?
The canonical SMILES for methylperoxy 2-methylsulfanyl-2-oxoethaneperoxoate is COOOOC(=O)C(=O)SC.
What is the InChIKey of methylperoxy 2-methylsulfanyl-2-oxoethaneperoxoate?
The InChIKey is DFJZSQPCINTXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O6S/c1-7-9-10-8-3(5)4(6)11-2/h1-2H3.
What are the key properties of methylperoxy 2-methylsulfanyl-2-oxoethaneperoxoate?
methylperoxy 2-methylsulfanyl-2-oxoethaneperoxoate has a molecular weight of 182.15 g/mol, XLogP of -0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methylperoxy 2-methylsulfanyl-2-oxoethaneperoxoate is sourced from PubChem (CID 146247765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).