methylsulfanylperoxymethanol

C2H6O3S — CID 21040340

IUPACmethylsulfanylperoxymethanol
SMILESCSOOCO
InChIInChI=1S/C2H6O3S/c1-6-5-4-2-3/h3H,2H2,1H3
InChIKeyALYGEYYOISQKBU-UHFFFAOYSA-N
MW110.13 g/mol
LogP0.16
Rot. Bonds3

About methylsulfanylperoxymethanol

methylsulfanylperoxymethanol (PubChem CID 21040340) has the molecular formula C2H6O3S and a molecular weight of 110.13 g/mol. Its IUPAC name is methylsulfanylperoxymethanol.

Molecular Properties

Compound Namemethylsulfanylperoxymethanol
PubChem CID21040340
Molecular FormulaC2H6O3S
Molecular Weight110.13 g/mol
Exact Mass110.00
IUPAC Namemethylsulfanylperoxymethanol
SMILESCSOOCO
InChIInChI=1S/C2H6O3S/c1-6-5-4-2-3/h3H,2H2,1H3
InChIKeyALYGEYYOISQKBU-UHFFFAOYSA-N
XLogP0.16
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.13
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

hydroxymethylperoxymethanol
CID 28258
hydroxymethylperoxymethanol;hydrate
CID 139899166
sulfanyloxyperoxymethanol
CID 87921932
hydroperoxyperoxymethanol
CID 141157845
ethanol;methylsulfanylmethane;hydrate
CID 172863799
ethanol;ruthenium
CID 150841781
ethanol;ruthenium
CID 157358792
hydroperoxyperoxyperoxymethanol
CID 89139008
2-methoxyethoxymethanol
CID 18720532
2-methylsulfanyloxybut-2-ene
CID 57221897
ethanol;methanol;ruthenium
CID 151122809
4-methylsulfanylbut-2-yn-1-ol
CID 54068861

Frequently Asked Questions

What is the IUPAC name of methylsulfanylperoxymethanol?
The IUPAC name of methylsulfanylperoxymethanol (CID 21040340) is methylsulfanylperoxymethanol.
What is the SMILES notation for methylsulfanylperoxymethanol?
The canonical SMILES for methylsulfanylperoxymethanol is CSOOCO.
What is the InChIKey of methylsulfanylperoxymethanol?
The InChIKey is ALYGEYYOISQKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O3S/c1-6-5-4-2-3/h3H,2H2,1H3.
What are the key properties of methylsulfanylperoxymethanol?
methylsulfanylperoxymethanol has a molecular weight of 110.13 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanylperoxymethanol is sourced from PubChem (CID 21040340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).