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

C6H10O3S — CID 89251263

IUPAC6-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide
SMILESCC1=COS(=O)(=O)CCC1
InChIInChI=1S/C6H10O3S/c1-6-3-2-4-10(7,8)9-5-6/h5H,2-4H2,1H3
InChIKeyCPYAQAURERIJHJ-UHFFFAOYSA-N
MW162.21 g/mol
LogP1.03
Rot. Bonds

About 6-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide

6-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide (PubChem CID 89251263) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is 6-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide.

Molecular Properties

Compound Name6-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide
PubChem CID89251263
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name6-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide
SMILESCC1=COS(=O)(=O)CCC1
InChIInChI=1S/C6H10O3S/c1-6-3-2-4-10(7,8)9-5-6/h5H,2-4H2,1H3
InChIKeyCPYAQAURERIJHJ-UHFFFAOYSA-N
XLogP1.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 51.03
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 6-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide?
The IUPAC name of 6-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide (CID 89251263) is 6-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide.
What is the SMILES notation for 6-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide?
The canonical SMILES for 6-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide is CC1=COS(=O)(=O)CCC1.
What is the InChIKey of 6-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide?
The InChIKey is CPYAQAURERIJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-6-3-2-4-10(7,8)9-5-6/h5H,2-4H2,1H3.
What are the key properties of 6-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide?
6-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide has a molecular weight of 162.21 g/mol, XLogP of 1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4,5-dihydro-3H-oxathiepine 2,2-dioxide is sourced from PubChem (CID 89251263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).