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

C12H23N3OS — CID 65141155

IUPAC1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
SMILESCCC(C)SCc1noc(CC(N)C(C)C)n1
InChIInChI=1S/C12H23N3OS/c1-5-9(4)17-7-11-14-12(16-15-11)6-10(13)8(2)3/h8-10H,5-7,13H2,1-4H3
InChIKeyRKJRDPAIYCKHIM-UHFFFAOYSA-N
MW257.40 g/mol
LogP2.63
Rot. Bonds7

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

1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine (PubChem CID 65141155) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
PubChem CID65141155
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
SMILESCCC(C)SCc1noc(CC(N)C(C)C)n1
InChIInChI=1S/C12H23N3OS/c1-5-9(4)17-7-11-14-12(16-15-11)6-10(13)8(2)3/h8-10H,5-7,13H2,1-4H3
InChIKeyRKJRDPAIYCKHIM-UHFFFAOYSA-N
XLogP2.63
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 65141561
2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 65141616
6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 65137052
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-methylpropan-2-amine
CID 65141052
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 65137477
3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butan-1-amine
CID 66229523
1-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 106814715
4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65141558
2-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072858
[1-[[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
CID 115458336

Frequently Asked Questions

What is the IUPAC name of 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine?
The IUPAC name of 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine (CID 65141155) is 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine.
What is the SMILES notation for 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine?
The canonical SMILES for 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine is CCC(C)SCc1noc(CC(N)C(C)C)n1.
What is the InChIKey of 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine?
The InChIKey is RKJRDPAIYCKHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-5-9(4)17-7-11-14-12(16-15-11)6-10(13)8(2)3/h8-10H,5-7,13H2,1-4H3.
What are the key properties of 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine?
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine has a molecular weight of 257.40 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine is sourced from PubChem (CID 65141155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).