2-[[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine

C13H17N3O2S — CID 79464092

IUPAC2-[[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
SMILESCc1ccccc1SCc1noc(COCCN)n1
InChIInChI=1S/C13H17N3O2S/c1-10-4-2-3-5-11(10)19-9-12-15-13(18-16-12)8-17-7-6-14/h2-5H,6-9,14H2,1H3
InChIKeyZUOZYNTXPFDUQZ-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.15
Rot. Bonds7

About 2-[[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine

2-[[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine (PubChem CID 79464092) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-[[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine.

Molecular Properties

Compound Name2-[[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
PubChem CID79464092
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name2-[[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
SMILESCc1ccccc1SCc1noc(COCCN)n1
InChIInChI=1S/C13H17N3O2S/c1-10-4-2-3-5-11(10)19-9-12-15-13(18-16-12)8-17-7-6-14/h2-5H,6-9,14H2,1H3
InChIKeyZUOZYNTXPFDUQZ-UHFFFAOYSA-N
XLogP2.15
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79464180
2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79464456
2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79463691
5-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82845856
N-ethyl-2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66092779
4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106525720
2-[[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570809
2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylaniline
CID 79147101
N-tert-butyl-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine
CID 66098664
1-cyclopropyl-N-methyl-2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66098258
5-(1-chloroethyl)-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66095451
1-amino-1-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 66094224

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine?
The IUPAC name of 2-[[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine (CID 79464092) is 2-[[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine.
What is the SMILES notation for 2-[[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine?
The canonical SMILES for 2-[[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine is Cc1ccccc1SCc1noc(COCCN)n1.
What is the InChIKey of 2-[[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine?
The InChIKey is ZUOZYNTXPFDUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-10-4-2-3-5-11(10)19-9-12-15-13(18-16-12)8-17-7-6-14/h2-5H,6-9,14H2,1H3.
What are the key properties of 2-[[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine?
2-[[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine has a molecular weight of 279.36 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine is sourced from PubChem (CID 79464092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).