2-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]aniline

C11H13N3O2S — CID 55136256

IUPAC2-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]aniline
SMILESCc1nnc(SCCOc2ccccc2N)o1
InChIInChI=1S/C11H13N3O2S/c1-8-13-14-11(16-8)17-7-6-15-10-5-3-2-4-9(10)12/h2-5H,6-7,12H2,1H3
InChIKeyLNBJGMDJXNOCLG-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.13
Rot. Bonds5

About 2-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]aniline

2-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]aniline (PubChem CID 55136256) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]aniline.

Molecular Properties

Compound Name2-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]aniline
PubChem CID55136256
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name2-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]aniline
SMILESCc1nnc(SCCOc2ccccc2N)o1
InChIInChI=1S/C11H13N3O2S/c1-8-13-14-11(16-8)17-7-6-15-10-5-3-2-4-9(10)12/h2-5H,6-7,12H2,1H3
InChIKeyLNBJGMDJXNOCLG-UHFFFAOYSA-N
XLogP2.13
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]aniline?
The IUPAC name of 2-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]aniline (CID 55136256) is 2-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]aniline.
What is the SMILES notation for 2-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]aniline?
The canonical SMILES for 2-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]aniline is Cc1nnc(SCCOc2ccccc2N)o1.
What is the InChIKey of 2-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]aniline?
The InChIKey is LNBJGMDJXNOCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-8-13-14-11(16-8)17-7-6-15-10-5-3-2-4-9(10)12/h2-5H,6-7,12H2,1H3.
What are the key properties of 2-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]aniline?
2-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]aniline has a molecular weight of 251.31 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]aniline is sourced from PubChem (CID 55136256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).