2-[[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]aniline

C13H15N3O4S — CID 115335954

IUPAC2-[[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
SMILESNc1ccccc1OCc1nc(C2CCS(=O)(=O)C2)no1
InChIInChI=1S/C13H15N3O4S/c14-10-3-1-2-4-11(10)19-7-12-15-13(16-20-12)9-5-6-21(17,18)8-9/h1-4,9H,5-8,14H2
InChIKeyRDQRRBMRFYDTFQ-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.13
Rot. Bonds4

About 2-[[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]aniline

2-[[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]aniline (PubChem CID 115335954) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-[[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]aniline.

Molecular Properties

Compound Name2-[[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
PubChem CID115335954
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name2-[[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
SMILESNc1ccccc1OCc1nc(C2CCS(=O)(=O)C2)no1
InChIInChI=1S/C13H15N3O4S/c14-10-3-1-2-4-11(10)19-7-12-15-13(16-20-12)9-5-6-21(17,18)8-9/h1-4,9H,5-8,14H2
InChIKeyRDQRRBMRFYDTFQ-UHFFFAOYSA-N
XLogP1.13
TPSA108.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]aniline?
The IUPAC name of 2-[[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]aniline (CID 115335954) is 2-[[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]aniline.
What is the SMILES notation for 2-[[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]aniline?
The canonical SMILES for 2-[[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]aniline is Nc1ccccc1OCc1nc(C2CCS(=O)(=O)C2)no1.
What is the InChIKey of 2-[[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]aniline?
The InChIKey is RDQRRBMRFYDTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c14-10-3-1-2-4-11(10)19-7-12-15-13(16-20-12)9-5-6-21(17,18)8-9/h1-4,9H,5-8,14H2.
What are the key properties of 2-[[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]aniline?
2-[[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]aniline has a molecular weight of 309.35 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]aniline is sourced from PubChem (CID 115335954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).