5-benzyl-5-ethyl-4-phenylmethoxyoxathiole 2,2-dioxide

C19H20O4S — CID 25258113

IUPAC5-benzyl-5-ethyl-4-phenylmethoxyoxathiole 2,2-dioxide
SMILESCCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccccc1
InChIInChI=1S/C19H20O4S/c1-2-19(13-16-9-5-3-6-10-16)18(15-24(20,21)23-19)22-14-17-11-7-4-8-12-17/h3-12,15H,2,13-14H2,1H3
InChIKeyMNRDZWAOWVXOED-UHFFFAOYSA-N
MW344.43 g/mol
LogP3.80
Rot. Bonds6

About 5-benzyl-5-ethyl-4-phenylmethoxyoxathiole 2,2-dioxide

5-benzyl-5-ethyl-4-phenylmethoxyoxathiole 2,2-dioxide (PubChem CID 25258113) has the molecular formula C19H20O4S and a molecular weight of 344.43 g/mol. Its IUPAC name is 5-benzyl-5-ethyl-4-phenylmethoxyoxathiole 2,2-dioxide.

Molecular Properties

Compound Name5-benzyl-5-ethyl-4-phenylmethoxyoxathiole 2,2-dioxide
PubChem CID25258113
Molecular FormulaC19H20O4S
Molecular Weight344.43 g/mol
Exact Mass344.11
IUPAC Name5-benzyl-5-ethyl-4-phenylmethoxyoxathiole 2,2-dioxide
SMILESCCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccccc1
InChIInChI=1S/C19H20O4S/c1-2-19(13-16-9-5-3-6-10-16)18(15-24(20,21)23-19)22-14-17-11-7-4-8-12-17/h3-12,15H,2,13-14H2,1H3
InChIKeyMNRDZWAOWVXOED-UHFFFAOYSA-N
XLogP3.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.80
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-benzyl-5-ethyl-4-phenylmethoxyoxathiole 2,2-dioxide?
The IUPAC name of 5-benzyl-5-ethyl-4-phenylmethoxyoxathiole 2,2-dioxide (CID 25258113) is 5-benzyl-5-ethyl-4-phenylmethoxyoxathiole 2,2-dioxide.
What is the SMILES notation for 5-benzyl-5-ethyl-4-phenylmethoxyoxathiole 2,2-dioxide?
The canonical SMILES for 5-benzyl-5-ethyl-4-phenylmethoxyoxathiole 2,2-dioxide is CCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccccc1.
What is the InChIKey of 5-benzyl-5-ethyl-4-phenylmethoxyoxathiole 2,2-dioxide?
The InChIKey is MNRDZWAOWVXOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4S/c1-2-19(13-16-9-5-3-6-10-16)18(15-24(20,21)23-19)22-14-17-11-7-4-8-12-17/h3-12,15H,2,13-14H2,1H3.
What are the key properties of 5-benzyl-5-ethyl-4-phenylmethoxyoxathiole 2,2-dioxide?
5-benzyl-5-ethyl-4-phenylmethoxyoxathiole 2,2-dioxide has a molecular weight of 344.43 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-5-ethyl-4-phenylmethoxyoxathiole 2,2-dioxide is sourced from PubChem (CID 25258113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).