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

C8H15N3OS — CID 80540079

IUPAC3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCSCc1noc(C(C)CCN)n1
InChIInChI=1S/C8H15N3OS/c1-6(3-4-9)8-10-7(5-13-2)11-12-8/h6H,3-5,9H2,1-2H3
InChIKeyUSUNJXCUXIAABR-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.38
Rot. Bonds5

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

3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 80540079) has the molecular formula C8H15N3OS and a molecular weight of 201.29 g/mol. Its IUPAC name is 3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID80540079
Molecular FormulaC8H15N3OS
Molecular Weight201.29 g/mol
Exact Mass201.09
IUPAC Name3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCSCc1noc(C(C)CCN)n1
InChIInChI=1S/C8H15N3OS/c1-6(3-4-9)8-10-7(5-13-2)11-12-8/h6H,3-5,9H2,1-2H3
InChIKeyUSUNJXCUXIAABR-UHFFFAOYSA-N
XLogP1.38
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80539896
3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80539973
3-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 65222613
4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685872
3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80539945
(1S)-3-methyl-1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104880721
(1R)-2,2-dimethyl-1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 94552169
3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80540137
3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80540050
4-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685815
3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80540106
N-ethyl-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63352034

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of 3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 80540079) is 3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for 3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for 3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CSCc1noc(C(C)CCN)n1.
What is the InChIKey of 3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is USUNJXCUXIAABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3OS/c1-6(3-4-9)8-10-7(5-13-2)11-12-8/h6H,3-5,9H2,1-2H3.
What are the key properties of 3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 201.29 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 80540079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).