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

C9H17N3OS — CID 43249456

IUPAC2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanamine
SMILESCC(C)(C)c1nc(CSCCN)no1
InChIInChI=1S/C9H17N3OS/c1-9(2,3)8-11-7(12-13-8)6-14-5-4-10/h4-6,10H2,1-3H3
InChIKeyNOSQHUUBTBJKIQ-UHFFFAOYSA-N
MW215.32 g/mol
LogP1.56
Rot. Bonds4

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

2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanamine (PubChem CID 43249456) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanamine
PubChem CID43249456
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Name2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanamine
SMILESCC(C)(C)c1nc(CSCCN)no1
InChIInChI=1S/C9H17N3OS/c1-9(2,3)8-11-7(12-13-8)6-14-5-4-10/h4-6,10H2,1-3H3
InChIKeyNOSQHUUBTBJKIQ-UHFFFAOYSA-N
XLogP1.56
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.56
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-Tert-butyl-1,2,4-oxadiazol-3-yl)ethan-1-amine hydrochloride
CID 52983672
N-tert-butyl-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]propanamide
CID 51080773
2-(diethylamino)ethyl (5Z)-3-tert-butyl-N-hydroxy-1,2,4-oxadiazole-5-carboximidothioate
CID 136058116
2-(5-Tert-butyl-1,2,4-oxadiazol-3-yl)ethanamine
CID 17604994
2-[5-(1-Fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 68753052
5-(3-Methylsulfanylmethyl-[1,2,4]oxadiazol-5-yl)-1,4,5,6-tetrahydro-pyrimidine; TFA
CID 10727260
2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 106416278
2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 106417193
N-tert-butyl-2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfinyl]acetamide
CID 47081883
2-[(5-Methyl-1,2,4-oxadiazol-3-yl)methylthio]ethylamine
CID 15592302
2-(3-Tert-butyl-1,2,4-oxadiazol-5-YL)ethanamine
CID 29277196
3-(Methylsulfanylmethyl)-5-propan-2-yl-1,2,4-oxadiazole
CID 59848511

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanamine?
The IUPAC name of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanamine (CID 43249456) is 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanamine.
What is the SMILES notation for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanamine?
The canonical SMILES for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanamine is CC(C)(C)c1nc(CSCCN)no1.
What is the InChIKey of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanamine?
The InChIKey is NOSQHUUBTBJKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-9(2,3)8-11-7(12-13-8)6-14-5-4-10/h4-6,10H2,1-3H3.
What are the key properties of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanamine?
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanamine has a molecular weight of 215.32 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanamine is sourced from PubChem (CID 43249456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).