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

C12H14BrN3O2S — CID 79464456

IUPAC2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
SMILESNCCOCc1nc(CSc2ccccc2Br)no1
InChIInChI=1S/C12H14BrN3O2S/c13-9-3-1-2-4-10(9)19-8-11-15-12(18-16-11)7-17-6-5-14/h1-4H,5-8,14H2
InChIKeyXVTPZDTYVWQDDK-UHFFFAOYSA-N
MW344.23 g/mol
LogP2.60
Rot. Bonds7

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

2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine (PubChem CID 79464456) has the molecular formula C12H14BrN3O2S and a molecular weight of 344.23 g/mol. Its IUPAC name is 2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine.

Molecular Properties

Compound Name2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
PubChem CID79464456
Molecular FormulaC12H14BrN3O2S
Molecular Weight344.23 g/mol
Exact Mass343.00
IUPAC Name2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
SMILESNCCOCc1nc(CSc2ccccc2Br)no1
InChIInChI=1S/C12H14BrN3O2S/c13-9-3-1-2-4-10(9)19-8-11-15-12(18-16-11)7-17-6-5-14/h1-4H,5-8,14H2
InChIKeyXVTPZDTYVWQDDK-UHFFFAOYSA-N
XLogP2.60
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 52.60
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-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79464092
[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 66143050
1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 66144503
2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79463691
2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106525652
5-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82846779
1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 66143335
1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 81085700
1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine
CID 81086384
3-[(2-bromophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine
CID 66144299
(1S)-1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565432

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine?
The IUPAC name of 2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine (CID 79464456) is 2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine.
What is the SMILES notation for 2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine?
The canonical SMILES for 2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine is NCCOCc1nc(CSc2ccccc2Br)no1.
What is the InChIKey of 2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine?
The InChIKey is XVTPZDTYVWQDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2S/c13-9-3-1-2-4-10(9)19-8-11-15-12(18-16-11)7-17-6-5-14/h1-4H,5-8,14H2.
What are the key properties of 2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine?
2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine has a molecular weight of 344.23 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine is sourced from PubChem (CID 79464456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).