4-[(3-methoxynaphthalen-2-yl)methyl]-3H-1,2,3,5-oxathiadiazole

C13H12N2O2S — CID 57098102

IUPAC4-[(3-methoxynaphthalen-2-yl)methyl]-3H-1,2,3,5-oxathiadiazole
SMILESCOc1cc2ccccc2cc1CC1=NOSN1
InChIInChI=1S/C13H12N2O2S/c1-16-12-7-10-5-3-2-4-9(10)6-11(12)8-13-14-17-18-15-13/h2-7H,8H2,1H3,(H,14,15)
InChIKeyUFMHQXBINKWCTL-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.89
Rot. Bonds3

About 4-[(3-methoxynaphthalen-2-yl)methyl]-3H-1,2,3,5-oxathiadiazole

4-[(3-methoxynaphthalen-2-yl)methyl]-3H-1,2,3,5-oxathiadiazole (PubChem CID 57098102) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 4-[(3-methoxynaphthalen-2-yl)methyl]-3H-1,2,3,5-oxathiadiazole.

Molecular Properties

Compound Name4-[(3-methoxynaphthalen-2-yl)methyl]-3H-1,2,3,5-oxathiadiazole
PubChem CID57098102
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name4-[(3-methoxynaphthalen-2-yl)methyl]-3H-1,2,3,5-oxathiadiazole
SMILESCOc1cc2ccccc2cc1CC1=NOSN1
InChIInChI=1S/C13H12N2O2S/c1-16-12-7-10-5-3-2-4-9(10)6-11(12)8-13-14-17-18-15-13/h2-7H,8H2,1H3,(H,14,15)
InChIKeyUFMHQXBINKWCTL-UHFFFAOYSA-N
XLogP2.89
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.89
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-[(3-methoxynaphthalen-2-yl)methyl]-3H-1,2,3,5-oxathiadiazole?
The IUPAC name of 4-[(3-methoxynaphthalen-2-yl)methyl]-3H-1,2,3,5-oxathiadiazole (CID 57098102) is 4-[(3-methoxynaphthalen-2-yl)methyl]-3H-1,2,3,5-oxathiadiazole.
What is the SMILES notation for 4-[(3-methoxynaphthalen-2-yl)methyl]-3H-1,2,3,5-oxathiadiazole?
The canonical SMILES for 4-[(3-methoxynaphthalen-2-yl)methyl]-3H-1,2,3,5-oxathiadiazole is COc1cc2ccccc2cc1CC1=NOSN1.
What is the InChIKey of 4-[(3-methoxynaphthalen-2-yl)methyl]-3H-1,2,3,5-oxathiadiazole?
The InChIKey is UFMHQXBINKWCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-16-12-7-10-5-3-2-4-9(10)6-11(12)8-13-14-17-18-15-13/h2-7H,8H2,1H3,(H,14,15).
What are the key properties of 4-[(3-methoxynaphthalen-2-yl)methyl]-3H-1,2,3,5-oxathiadiazole?
4-[(3-methoxynaphthalen-2-yl)methyl]-3H-1,2,3,5-oxathiadiazole has a molecular weight of 260.32 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxynaphthalen-2-yl)methyl]-3H-1,2,3,5-oxathiadiazole is sourced from PubChem (CID 57098102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).