4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-yn-1-ol

C12H9BrN2O2S — CID 2217843

IUPAC4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-yn-1-ol
SMILESOCC#CCSc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C12H9BrN2O2S/c13-10-6-2-1-5-9(10)11-14-15-12(17-11)18-8-4-3-7-16/h1-2,5-6,16H,7-8H2
InChIKeyBZMNKKGYGFVYLE-UHFFFAOYSA-N
MW325.19 g/mol
LogP2.59
Rot. Bonds3

About 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-yn-1-ol

4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-yn-1-ol (PubChem CID 2217843) has the molecular formula C12H9BrN2O2S and a molecular weight of 325.19 g/mol. Its IUPAC name is 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-yn-1-ol.

Molecular Properties

Compound Name4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-yn-1-ol
PubChem CID2217843
Molecular FormulaC12H9BrN2O2S
Molecular Weight325.19 g/mol
Exact Mass323.96
IUPAC Name4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-yn-1-ol
SMILESOCC#CCSc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C12H9BrN2O2S/c13-10-6-2-1-5-9(10)11-14-15-12(17-11)18-8-4-3-7-16/h1-2,5-6,16H,7-8H2
InChIKeyBZMNKKGYGFVYLE-UHFFFAOYSA-N
XLogP2.59
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-yn-1-ol?
The IUPAC name of 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-yn-1-ol (CID 2217843) is 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-yn-1-ol.
What is the SMILES notation for 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-yn-1-ol?
The canonical SMILES for 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-yn-1-ol is OCC#CCSc1nnc(-c2ccccc2Br)o1.
What is the InChIKey of 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-yn-1-ol?
The InChIKey is BZMNKKGYGFVYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2S/c13-10-6-2-1-5-9(10)11-14-15-12(17-11)18-8-4-3-7-16/h1-2,5-6,16H,7-8H2.
What are the key properties of 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-yn-1-ol?
4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-yn-1-ol has a molecular weight of 325.19 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-yn-1-ol is sourced from PubChem (CID 2217843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).