5-methyloxathiepane 2,2-dioxide

C6H12O3S — CID 89251453

IUPAC5-methyloxathiepane 2,2-dioxide
SMILESCC1CCOS(=O)(=O)CC1
InChIInChI=1S/C6H12O3S/c1-6-2-4-9-10(7,8)5-3-6/h6H,2-5H2,1H3
InChIKeyQNXGCHVUVAELGG-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.76
Rot. Bonds

About 5-methyloxathiepane 2,2-dioxide

5-methyloxathiepane 2,2-dioxide (PubChem CID 89251453) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is 5-methyloxathiepane 2,2-dioxide.

Molecular Properties

Compound Name5-methyloxathiepane 2,2-dioxide
PubChem CID89251453
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name5-methyloxathiepane 2,2-dioxide
SMILESCC1CCOS(=O)(=O)CC1
InChIInChI=1S/C6H12O3S/c1-6-2-4-9-10(7,8)5-3-6/h6H,2-5H2,1H3
InChIKeyQNXGCHVUVAELGG-UHFFFAOYSA-N
XLogP0.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyloxathiepane 2,2-dioxide?
The IUPAC name of 5-methyloxathiepane 2,2-dioxide (CID 89251453) is 5-methyloxathiepane 2,2-dioxide.
What is the SMILES notation for 5-methyloxathiepane 2,2-dioxide?
The canonical SMILES for 5-methyloxathiepane 2,2-dioxide is CC1CCOS(=O)(=O)CC1.
What is the InChIKey of 5-methyloxathiepane 2,2-dioxide?
The InChIKey is QNXGCHVUVAELGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-6-2-4-9-10(7,8)5-3-6/h6H,2-5H2,1H3.
What are the key properties of 5-methyloxathiepane 2,2-dioxide?
5-methyloxathiepane 2,2-dioxide has a molecular weight of 164.23 g/mol, XLogP of 0.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyloxathiepane 2,2-dioxide is sourced from PubChem (CID 89251453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).