4-methyl-6,7-dihydro-3H-oxathiepine 2,2-dioxide

C6H10O3S — CID 89251310

IUPAC4-methyl-6,7-dihydro-3H-oxathiepine 2,2-dioxide
SMILESCC1=CCCOS(=O)(=O)C1
InChIInChI=1S/C6H10O3S/c1-6-3-2-4-9-10(7,8)5-6/h3H,2,4-5H2,1H3
InChIKeyLJLWAEKTUWZLSK-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.68
Rot. Bonds

About 4-methyl-6,7-dihydro-3H-oxathiepine 2,2-dioxide

4-methyl-6,7-dihydro-3H-oxathiepine 2,2-dioxide (PubChem CID 89251310) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is 4-methyl-6,7-dihydro-3H-oxathiepine 2,2-dioxide.

Molecular Properties

Compound Name4-methyl-6,7-dihydro-3H-oxathiepine 2,2-dioxide
PubChem CID89251310
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name4-methyl-6,7-dihydro-3H-oxathiepine 2,2-dioxide
SMILESCC1=CCCOS(=O)(=O)C1
InChIInChI=1S/C6H10O3S/c1-6-3-2-4-9-10(7,8)5-6/h3H,2,4-5H2,1H3
InChIKeyLJLWAEKTUWZLSK-UHFFFAOYSA-N
XLogP0.68
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 ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6,7-dihydro-3H-oxathiepine 2,2-dioxide?
The IUPAC name of 4-methyl-6,7-dihydro-3H-oxathiepine 2,2-dioxide (CID 89251310) is 4-methyl-6,7-dihydro-3H-oxathiepine 2,2-dioxide.
What is the SMILES notation for 4-methyl-6,7-dihydro-3H-oxathiepine 2,2-dioxide?
The canonical SMILES for 4-methyl-6,7-dihydro-3H-oxathiepine 2,2-dioxide is CC1=CCCOS(=O)(=O)C1.
What is the InChIKey of 4-methyl-6,7-dihydro-3H-oxathiepine 2,2-dioxide?
The InChIKey is LJLWAEKTUWZLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-6-3-2-4-9-10(7,8)5-6/h3H,2,4-5H2,1H3.
What are the key properties of 4-methyl-6,7-dihydro-3H-oxathiepine 2,2-dioxide?
4-methyl-6,7-dihydro-3H-oxathiepine 2,2-dioxide has a molecular weight of 162.21 g/mol, XLogP of 0.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6,7-dihydro-3H-oxathiepine 2,2-dioxide is sourced from PubChem (CID 89251310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).