5,5-diethyl-4-phenylmethoxyoxathiole 2,2-dioxide

C14H18O4S — CID 25256974

IUPAC5,5-diethyl-4-phenylmethoxyoxathiole 2,2-dioxide
SMILESCCC1(CC)OS(=O)(=O)C=C1OCc1ccccc1
InChIInChI=1S/C14H18O4S/c1-3-14(4-2)13(11-19(15,16)18-14)17-10-12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3
InChIKeyNLMKBNYZQBHMEE-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.96
Rot. Bonds5

About 5,5-diethyl-4-phenylmethoxyoxathiole 2,2-dioxide

5,5-diethyl-4-phenylmethoxyoxathiole 2,2-dioxide (PubChem CID 25256974) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 5,5-diethyl-4-phenylmethoxyoxathiole 2,2-dioxide.

Molecular Properties

Compound Name5,5-diethyl-4-phenylmethoxyoxathiole 2,2-dioxide
PubChem CID25256974
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name5,5-diethyl-4-phenylmethoxyoxathiole 2,2-dioxide
SMILESCCC1(CC)OS(=O)(=O)C=C1OCc1ccccc1
InChIInChI=1S/C14H18O4S/c1-3-14(4-2)13(11-19(15,16)18-14)17-10-12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3
InChIKeyNLMKBNYZQBHMEE-UHFFFAOYSA-N
XLogP2.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5,5-diethyl-4-phenylmethoxyoxathiole 2,2-dioxide?
The IUPAC name of 5,5-diethyl-4-phenylmethoxyoxathiole 2,2-dioxide (CID 25256974) is 5,5-diethyl-4-phenylmethoxyoxathiole 2,2-dioxide.
What is the SMILES notation for 5,5-diethyl-4-phenylmethoxyoxathiole 2,2-dioxide?
The canonical SMILES for 5,5-diethyl-4-phenylmethoxyoxathiole 2,2-dioxide is CCC1(CC)OS(=O)(=O)C=C1OCc1ccccc1.
What is the InChIKey of 5,5-diethyl-4-phenylmethoxyoxathiole 2,2-dioxide?
The InChIKey is NLMKBNYZQBHMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-3-14(4-2)13(11-19(15,16)18-14)17-10-12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3.
What are the key properties of 5,5-diethyl-4-phenylmethoxyoxathiole 2,2-dioxide?
5,5-diethyl-4-phenylmethoxyoxathiole 2,2-dioxide has a molecular weight of 282.36 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethyl-4-phenylmethoxyoxathiole 2,2-dioxide is sourced from PubChem (CID 25256974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).