6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine

C13H25N3OS — CID 65137052

IUPAC6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
SMILESCCC(C)SCc1noc(CCCCCCN)n1
InChIInChI=1S/C13H25N3OS/c1-3-11(2)18-10-12-15-13(17-16-12)8-6-4-5-7-9-14/h11H,3-10,14H2,1-2H3
InChIKeyAYKXQFGSMHXREE-UHFFFAOYSA-N
MW271.43 g/mol
LogP3.16
Rot. Bonds10

About 6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine

6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine (PubChem CID 65137052) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is 6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine.

Molecular Properties

Compound Name6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
PubChem CID65137052
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
SMILESCCC(C)SCc1noc(CCCCCCN)n1
InChIInChI=1S/C13H25N3OS/c1-3-11(2)18-10-12-15-13(17-16-12)8-6-4-5-7-9-14/h11H,3-10,14H2,1-2H3
InChIKeyAYKXQFGSMHXREE-UHFFFAOYSA-N
XLogP3.16
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 53.16
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

5-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 62694108
5-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 65129672
3-(5-undecyl-1,2,4-oxadiazol-3-yl)propan-1-amine
CID 65428333
4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65141558
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 65141155
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 65141559
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N,3,3-trimethylbutan-2-amine
CID 65140997
5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 63890830
3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butan-1-amine
CID 66229523
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 65141561
[1-[[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
CID 115458336
2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propan-1-amine
CID 66218376

Frequently Asked Questions

What is the IUPAC name of 6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine?
The IUPAC name of 6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine (CID 65137052) is 6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine.
What is the SMILES notation for 6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine?
The canonical SMILES for 6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine is CCC(C)SCc1noc(CCCCCCN)n1.
What is the InChIKey of 6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine?
The InChIKey is AYKXQFGSMHXREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-3-11(2)18-10-12-15-13(17-16-12)8-6-4-5-7-9-14/h11H,3-10,14H2,1-2H3.
What are the key properties of 6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine?
6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine has a molecular weight of 271.43 g/mol, XLogP of 3.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine is sourced from PubChem (CID 65137052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).