2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline

C15H12BrN3OS — CID 43249000

IUPAC2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline
SMILESNc1ccccc1SCc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C15H12BrN3OS/c16-11-6-2-1-5-10(11)15-19-18-14(20-15)9-21-13-8-4-3-7-12(13)17/h1-8H,9,17H2
InChIKeyFNSVOVHWUWTSTO-UHFFFAOYSA-N
MW362.25 g/mol
LogP4.37
Rot. Bonds4

About 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline

2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline (PubChem CID 43249000) has the molecular formula C15H12BrN3OS and a molecular weight of 362.25 g/mol. Its IUPAC name is 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline.

Molecular Properties

Compound Name2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline
PubChem CID43249000
Molecular FormulaC15H12BrN3OS
Molecular Weight362.25 g/mol
Exact Mass360.99
IUPAC Name2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline
SMILESNc1ccccc1SCc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C15H12BrN3OS/c16-11-6-2-1-5-10(11)15-19-18-14(20-15)9-21-13-8-4-3-7-12(13)17/h1-8H,9,17H2
InChIKeyFNSVOVHWUWTSTO-UHFFFAOYSA-N
XLogP4.37
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline?
The IUPAC name of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline (CID 43249000) is 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline.
What is the SMILES notation for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline?
The canonical SMILES for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline is Nc1ccccc1SCc1nnc(-c2ccccc2Br)o1.
What is the InChIKey of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline?
The InChIKey is FNSVOVHWUWTSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3OS/c16-11-6-2-1-5-10(11)15-19-18-14(20-15)9-21-13-8-4-3-7-12(13)17/h1-8H,9,17H2.
What are the key properties of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline?
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline has a molecular weight of 362.25 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline is sourced from PubChem (CID 43249000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).