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

C11H13N3O2S — CID 62253447

IUPAC3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]aniline
SMILESCc1nnc(SCCOc2cccc(N)c2)o1
InChIInChI=1S/C11H13N3O2S/c1-8-13-14-11(16-8)17-6-5-15-10-4-2-3-9(12)7-10/h2-4,7H,5-6,12H2,1H3
InChIKeyDUEHUGTXNJGUSC-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.13
Rot. Bonds5

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

3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]aniline (PubChem CID 62253447) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]aniline.

Molecular Properties

Compound Name3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]aniline
PubChem CID62253447
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]aniline
SMILESCc1nnc(SCCOc2cccc(N)c2)o1
InChIInChI=1S/C11H13N3O2S/c1-8-13-14-11(16-8)17-6-5-15-10-4-2-3-9(12)7-10/h2-4,7H,5-6,12H2,1H3
InChIKeyDUEHUGTXNJGUSC-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 3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]aniline?
The IUPAC name of 3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]aniline (CID 62253447) is 3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]aniline.
What is the SMILES notation for 3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]aniline?
The canonical SMILES for 3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]aniline is Cc1nnc(SCCOc2cccc(N)c2)o1.
What is the InChIKey of 3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]aniline?
The InChIKey is DUEHUGTXNJGUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-8-13-14-11(16-8)17-6-5-15-10-4-2-3-9(12)7-10/h2-4,7H,5-6,12H2,1H3.
What are the key properties of 3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]aniline?
3-[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 3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]aniline is sourced from PubChem (CID 62253447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).