3-methylperoxythian-4-one

C6H10O3S — CID 177334032

IUPAC3-methylperoxythian-4-one
SMILESCOOC1CSCCC1=O
InChIInChI=1S/C6H10O3S/c1-8-9-6-4-10-3-2-5(6)7/h6H,2-4H2,1H3
InChIKeyFRSHMEBAHJIXDU-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.64
Rot. Bonds2

About 3-methylperoxythian-4-one

3-methylperoxythian-4-one (PubChem CID 177334032) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is 3-methylperoxythian-4-one.

Molecular Properties

Compound Name3-methylperoxythian-4-one
PubChem CID177334032
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name3-methylperoxythian-4-one
SMILESCOOC1CSCCC1=O
InChIInChI=1S/C6H10O3S/c1-8-9-6-4-10-3-2-5(6)7/h6H,2-4H2,1H3
InChIKeyFRSHMEBAHJIXDU-UHFFFAOYSA-N
XLogP0.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylperoxythian-4-one?
The IUPAC name of 3-methylperoxythian-4-one (CID 177334032) is 3-methylperoxythian-4-one.
What is the SMILES notation for 3-methylperoxythian-4-one?
The canonical SMILES for 3-methylperoxythian-4-one is COOC1CSCCC1=O.
What is the InChIKey of 3-methylperoxythian-4-one?
The InChIKey is FRSHMEBAHJIXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-8-9-6-4-10-3-2-5(6)7/h6H,2-4H2,1H3.
What are the key properties of 3-methylperoxythian-4-one?
3-methylperoxythian-4-one has a molecular weight of 162.21 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylperoxythian-4-one is sourced from PubChem (CID 177334032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).