1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine

C9H15N3OS — CID 3666393

IUPAC1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESCC(C)=CCSc1nnc(C(C)N)o1
InChIInChI=1S/C9H15N3OS/c1-6(2)4-5-14-9-12-11-8(13-9)7(3)10/h4,7H,5,10H2,1-3H3
InChIKeySMUMNRXGCVCROM-UHFFFAOYSA-N
MW213.31 g/mol
LogP2.15
Rot. Bonds4

About 1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine

1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine (PubChem CID 3666393) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is 1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine.

Molecular Properties

Compound Name1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine
PubChem CID3666393
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESCC(C)=CCSc1nnc(C(C)N)o1
InChIInChI=1S/C9H15N3OS/c1-6(2)4-5-14-9-12-11-8(13-9)7(3)10/h4,7H,5,10H2,1-3H3
InChIKeySMUMNRXGCVCROM-UHFFFAOYSA-N
XLogP2.15
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine?
The IUPAC name of 1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine (CID 3666393) is 1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine.
What is the SMILES notation for 1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine?
The canonical SMILES for 1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine is CC(C)=CCSc1nnc(C(C)N)o1.
What is the InChIKey of 1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine?
The InChIKey is SMUMNRXGCVCROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-6(2)4-5-14-9-12-11-8(13-9)7(3)10/h4,7H,5,10H2,1-3H3.
What are the key properties of 1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine?
1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine has a molecular weight of 213.31 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine is sourced from PubChem (CID 3666393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).