1-methyl-6-(3-methyl-1,3-oxathian-3-ium-2-yl)thian-1-ium-3-one

C11H20O2S2+2 — CID 147627387

IUPAC1-methyl-6-(3-methyl-1,3-oxathian-3-ium-2-yl)thian-1-ium-3-one
SMILESC[S+]1CC(=O)CCC1C1OCCC[S+]1C
InChIInChI=1S/C11H20O2S2/c1-14-7-3-6-13-11(14)10-5-4-9(12)8-15(10)2/h10-11H,3-8H2,1-2H3/q+2
InChIKeyGFAXYAWULZLELN-UHFFFAOYSA-N
MW248.41 g/mol
LogP0.96
Rot. Bonds1

About 1-methyl-6-(3-methyl-1,3-oxathian-3-ium-2-yl)thian-1-ium-3-one

1-methyl-6-(3-methyl-1,3-oxathian-3-ium-2-yl)thian-1-ium-3-one (PubChem CID 147627387) has the molecular formula C11H20O2S2+2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 1-methyl-6-(3-methyl-1,3-oxathian-3-ium-2-yl)thian-1-ium-3-one.

Molecular Properties

Compound Name1-methyl-6-(3-methyl-1,3-oxathian-3-ium-2-yl)thian-1-ium-3-one
PubChem CID147627387
Molecular FormulaC11H20O2S2+2
Molecular Weight248.41 g/mol
Exact Mass248.09
IUPAC Name1-methyl-6-(3-methyl-1,3-oxathian-3-ium-2-yl)thian-1-ium-3-one
SMILESC[S+]1CC(=O)CCC1C1OCCC[S+]1C
InChIInChI=1S/C11H20O2S2/c1-14-7-3-6-13-11(14)10-5-4-9(12)8-15(10)2/h10-11H,3-8H2,1-2H3/q+2
InChIKeyGFAXYAWULZLELN-UHFFFAOYSA-N
XLogP0.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(3-methyl-1,3-oxathian-3-ium-2-yl)thian-1-ium-3-one?
The IUPAC name of 1-methyl-6-(3-methyl-1,3-oxathian-3-ium-2-yl)thian-1-ium-3-one (CID 147627387) is 1-methyl-6-(3-methyl-1,3-oxathian-3-ium-2-yl)thian-1-ium-3-one.
What is the SMILES notation for 1-methyl-6-(3-methyl-1,3-oxathian-3-ium-2-yl)thian-1-ium-3-one?
The canonical SMILES for 1-methyl-6-(3-methyl-1,3-oxathian-3-ium-2-yl)thian-1-ium-3-one is C[S+]1CC(=O)CCC1C1OCCC[S+]1C.
What is the InChIKey of 1-methyl-6-(3-methyl-1,3-oxathian-3-ium-2-yl)thian-1-ium-3-one?
The InChIKey is GFAXYAWULZLELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S2/c1-14-7-3-6-13-11(14)10-5-4-9(12)8-15(10)2/h10-11H,3-8H2,1-2H3/q+2.
What are the key properties of 1-methyl-6-(3-methyl-1,3-oxathian-3-ium-2-yl)thian-1-ium-3-one?
1-methyl-6-(3-methyl-1,3-oxathian-3-ium-2-yl)thian-1-ium-3-one has a molecular weight of 248.41 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(3-methyl-1,3-oxathian-3-ium-2-yl)thian-1-ium-3-one is sourced from PubChem (CID 147627387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).