cyclopropane;1-methoxy-2-methylperoxysulfanylethane

C7H16O3S — CID 158805500

IUPACcyclopropane;1-methoxy-2-methylperoxysulfanylethane
SMILESC1CC1.COCCSOOC
InChIInChI=1S/C4H10O3S.C3H6/c1-5-3-4-8-7-6-2;1-2-3-1/h3-4H2,1-2H3;1-3H2
InChIKeyIUAIRJNSPUBDQD-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.03
Rot. Bonds5

About cyclopropane;1-methoxy-2-methylperoxysulfanylethane

cyclopropane;1-methoxy-2-methylperoxysulfanylethane (PubChem CID 158805500) has the molecular formula C7H16O3S and a molecular weight of 180.27 g/mol. Its IUPAC name is cyclopropane;1-methoxy-2-methylperoxysulfanylethane.

Molecular Properties

Compound Namecyclopropane;1-methoxy-2-methylperoxysulfanylethane
PubChem CID158805500
Molecular FormulaC7H16O3S
Molecular Weight180.27 g/mol
Exact Mass180.08
IUPAC Namecyclopropane;1-methoxy-2-methylperoxysulfanylethane
SMILESC1CC1.COCCSOOC
InChIInChI=1S/C4H10O3S.C3H6/c1-5-3-4-8-7-6-2;1-2-3-1/h3-4H2,1-2H3;1-3H2
InChIKeyIUAIRJNSPUBDQD-UHFFFAOYSA-N
XLogP2.03
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of cyclopropane;1-methoxy-2-methylperoxysulfanylethane?
The IUPAC name of cyclopropane;1-methoxy-2-methylperoxysulfanylethane (CID 158805500) is cyclopropane;1-methoxy-2-methylperoxysulfanylethane.
What is the SMILES notation for cyclopropane;1-methoxy-2-methylperoxysulfanylethane?
The canonical SMILES for cyclopropane;1-methoxy-2-methylperoxysulfanylethane is C1CC1.COCCSOOC.
What is the InChIKey of cyclopropane;1-methoxy-2-methylperoxysulfanylethane?
The InChIKey is IUAIRJNSPUBDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O3S.C3H6/c1-5-3-4-8-7-6-2;1-2-3-1/h3-4H2,1-2H3;1-3H2.
What are the key properties of cyclopropane;1-methoxy-2-methylperoxysulfanylethane?
cyclopropane;1-methoxy-2-methylperoxysulfanylethane has a molecular weight of 180.27 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;1-methoxy-2-methylperoxysulfanylethane is sourced from PubChem (CID 158805500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).