3-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide;4-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide

C12H20O6S2 — CID 160767886

IUPAC3-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide;4-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide
SMILESCC1CC=COS(=O)(=O)C1.CC1CCC=COS1(=O)=O
InChIInChI=1S/2C6H10O3S/c1-6-3-2-4-9-10(7,8)5-6;1-6-4-2-3-5-9-10(6,7)8/h2,4,6H,3,5H2,1H3;3,5-6H,2,4H2,1H3
InChIKeyRYXOWTAMZLHHGH-UHFFFAOYSA-N
MW324.42 g/mol
LogP1.92
Rot. Bonds

About 3-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide;4-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide

3-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide;4-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide (PubChem CID 160767886) has the molecular formula C12H20O6S2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 3-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide;4-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide.

Molecular Properties

Compound Name3-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide;4-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide
PubChem CID160767886
Molecular FormulaC12H20O6S2
Molecular Weight324.42 g/mol
Exact Mass324.07
IUPAC Name3-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide;4-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide
SMILESCC1CC=COS(=O)(=O)C1.CC1CCC=COS1(=O)=O
InChIInChI=1S/2C6H10O3S/c1-6-3-2-4-9-10(7,8)5-6;1-6-4-2-3-5-9-10(6,7)8/h2,4,6H,3,5H2,1H3;3,5-6H,2,4H2,1H3
InChIKeyRYXOWTAMZLHHGH-UHFFFAOYSA-N
XLogP1.92
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide;4-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide?
The IUPAC name of 3-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide;4-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide (CID 160767886) is 3-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide;4-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide.
What is the SMILES notation for 3-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide;4-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide?
The canonical SMILES for 3-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide;4-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide is CC1CC=COS(=O)(=O)C1.CC1CCC=COS1(=O)=O.
What is the InChIKey of 3-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide;4-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide?
The InChIKey is RYXOWTAMZLHHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10O3S/c1-6-3-2-4-9-10(7,8)5-6;1-6-4-2-3-5-9-10(6,7)8/h2,4,6H,3,5H2,1H3;3,5-6H,2,4H2,1H3.
What are the key properties of 3-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide;4-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide?
3-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide;4-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide has a molecular weight of 324.42 g/mol, XLogP of 1.92, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide;4-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide is sourced from PubChem (CID 160767886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).