4-(2-methoxy-2-naphthalen-2-ylethyl)-3H-1,2,3,5-oxathiadiazole

C14H14N2O2S — CID 57037677

IUPAC4-(2-methoxy-2-naphthalen-2-ylethyl)-3H-1,2,3,5-oxathiadiazole
SMILESCOC(CC1=NOSN1)c1ccc2ccccc2c1
InChIInChI=1S/C14H14N2O2S/c1-17-13(9-14-15-18-19-16-14)12-7-6-10-4-2-3-5-11(10)8-12/h2-8,13H,9H2,1H3,(H,15,16)
InChIKeyWLQWPHPRVLAFGK-UHFFFAOYSA-N
MW274.35 g/mol
LogP3.41
Rot. Bonds4

About 4-(2-methoxy-2-naphthalen-2-ylethyl)-3H-1,2,3,5-oxathiadiazole

4-(2-methoxy-2-naphthalen-2-ylethyl)-3H-1,2,3,5-oxathiadiazole (PubChem CID 57037677) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 4-(2-methoxy-2-naphthalen-2-ylethyl)-3H-1,2,3,5-oxathiadiazole.

Molecular Properties

Compound Name4-(2-methoxy-2-naphthalen-2-ylethyl)-3H-1,2,3,5-oxathiadiazole
PubChem CID57037677
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name4-(2-methoxy-2-naphthalen-2-ylethyl)-3H-1,2,3,5-oxathiadiazole
SMILESCOC(CC1=NOSN1)c1ccc2ccccc2c1
InChIInChI=1S/C14H14N2O2S/c1-17-13(9-14-15-18-19-16-14)12-7-6-10-4-2-3-5-11(10)8-12/h2-8,13H,9H2,1H3,(H,15,16)
InChIKeyWLQWPHPRVLAFGK-UHFFFAOYSA-N
XLogP3.41
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-2-naphthalen-2-ylethyl)-3H-1,2,3,5-oxathiadiazole?
The IUPAC name of 4-(2-methoxy-2-naphthalen-2-ylethyl)-3H-1,2,3,5-oxathiadiazole (CID 57037677) is 4-(2-methoxy-2-naphthalen-2-ylethyl)-3H-1,2,3,5-oxathiadiazole.
What is the SMILES notation for 4-(2-methoxy-2-naphthalen-2-ylethyl)-3H-1,2,3,5-oxathiadiazole?
The canonical SMILES for 4-(2-methoxy-2-naphthalen-2-ylethyl)-3H-1,2,3,5-oxathiadiazole is COC(CC1=NOSN1)c1ccc2ccccc2c1.
What is the InChIKey of 4-(2-methoxy-2-naphthalen-2-ylethyl)-3H-1,2,3,5-oxathiadiazole?
The InChIKey is WLQWPHPRVLAFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-17-13(9-14-15-18-19-16-14)12-7-6-10-4-2-3-5-11(10)8-12/h2-8,13H,9H2,1H3,(H,15,16).
What are the key properties of 4-(2-methoxy-2-naphthalen-2-ylethyl)-3H-1,2,3,5-oxathiadiazole?
4-(2-methoxy-2-naphthalen-2-ylethyl)-3H-1,2,3,5-oxathiadiazole has a molecular weight of 274.35 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-2-naphthalen-2-ylethyl)-3H-1,2,3,5-oxathiadiazole is sourced from PubChem (CID 57037677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).