2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanamine

C11H13N3OS — CID 43249503

IUPAC2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanamine
SMILESNCCSCc1noc(-c2ccccc2)n1
InChIInChI=1S/C11H13N3OS/c12-6-7-16-8-10-13-11(15-14-10)9-4-2-1-3-5-9/h1-5H,6-8,12H2
InChIKeyXRWYFZLFGWBPHN-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.93
Rot. Bonds5

About 2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanamine

2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanamine (PubChem CID 43249503) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanamine
PubChem CID43249503
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanamine
SMILESNCCSCc1noc(-c2ccccc2)n1
InChIInChI=1S/C11H13N3OS/c12-6-7-16-8-10-13-11(15-14-10)9-4-2-1-3-5-9/h1-5H,6-8,12H2
InChIKeyXRWYFZLFGWBPHN-UHFFFAOYSA-N
XLogP1.93
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine
CID 43249354
2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine
CID 43249368
1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propan-2-amine
CID 66219467
4-[2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethyl]morpholine
CID 84592261
3-ethyl-5-phenyl-1,2,4-oxadiazole
CID 20678688
3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
CID 54095590
3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
CID 43169532
2-(5-phenyl-1,2,4-oxadiazol-3-yl)acetamide
CID 71279247
3-(methoxymethyl)-5-phenyl-1,2,4-oxadiazole
CID 59009688
N,N-dimethyl-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
CID 20566334
3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid
CID 66138702
(5-phenyl-1,2,4-oxadiazol-3-yl)methanesulfinic acid
CID 59944372

Frequently Asked Questions

What is the IUPAC name of 2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanamine?
The IUPAC name of 2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanamine (CID 43249503) is 2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanamine.
What is the SMILES notation for 2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanamine?
The canonical SMILES for 2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanamine is NCCSCc1noc(-c2ccccc2)n1.
What is the InChIKey of 2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanamine?
The InChIKey is XRWYFZLFGWBPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c12-6-7-16-8-10-13-11(15-14-10)9-4-2-1-3-5-9/h1-5H,6-8,12H2.
What are the key properties of 2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanamine?
2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanamine has a molecular weight of 235.31 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanamine is sourced from PubChem (CID 43249503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).