[5-(2-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-diethylazanium

C13H17BrN3OS+ — CID 6947375

IUPAC[5-(2-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-diethylazanium
SMILESCC[NH+](CC)Cn1nc(-c2ccccc2Br)oc1=S
InChIInChI=1S/C13H16BrN3OS/c1-3-16(4-2)9-17-13(19)18-12(15-17)10-7-5-6-8-11(10)14/h5-8H,3-4,9H2,1-2H3/p+1
InChIKeySBICBJYLUVIXBV-UHFFFAOYSA-O
MW343.27 g/mol
LogP2.52
Rot. Bonds5

About [5-(2-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-diethylazanium

[5-(2-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-diethylazanium (PubChem CID 6947375) has the molecular formula C13H17BrN3OS+ and a molecular weight of 343.27 g/mol. Its IUPAC name is [5-(2-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-diethylazanium.

Molecular Properties

Compound Name[5-(2-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-diethylazanium
PubChem CID6947375
Molecular FormulaC13H17BrN3OS+
Molecular Weight343.27 g/mol
Exact Mass342.03
IUPAC Name[5-(2-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-diethylazanium
SMILESCC[NH+](CC)Cn1nc(-c2ccccc2Br)oc1=S
InChIInChI=1S/C13H16BrN3OS/c1-3-16(4-2)9-17-13(19)18-12(15-17)10-7-5-6-8-11(10)14/h5-8H,3-4,9H2,1-2H3/p+1
InChIKeySBICBJYLUVIXBV-UHFFFAOYSA-O
XLogP2.52
TPSA35.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(2-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-diethylazanium?
The IUPAC name of [5-(2-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-diethylazanium (CID 6947375) is [5-(2-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-diethylazanium.
What is the SMILES notation for [5-(2-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-diethylazanium?
The canonical SMILES for [5-(2-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-diethylazanium is CC[NH+](CC)Cn1nc(-c2ccccc2Br)oc1=S.
What is the InChIKey of [5-(2-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-diethylazanium?
The InChIKey is SBICBJYLUVIXBV-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16BrN3OS/c1-3-16(4-2)9-17-13(19)18-12(15-17)10-7-5-6-8-11(10)14/h5-8H,3-4,9H2,1-2H3/p+1.
What are the key properties of [5-(2-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-diethylazanium?
[5-(2-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-diethylazanium has a molecular weight of 343.27 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-diethylazanium is sourced from PubChem (CID 6947375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).