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

C9H17N3OS — CID 65222613

IUPAC3-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCSCc1noc(C(CN)C(C)C)n1
InChIInChI=1S/C9H17N3OS/c1-6(2)7(4-10)9-11-8(5-14-3)12-13-9/h6-7H,4-5,10H2,1-3H3
InChIKeyHMWUAUMUUHNQLL-UHFFFAOYSA-N
MW215.32 g/mol
LogP1.63
Rot. Bonds5

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

3-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 65222613) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is 3-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name3-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID65222613
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Name3-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCSCc1noc(C(CN)C(C)C)n1
InChIInChI=1S/C9H17N3OS/c1-6(2)7(4-10)9-11-8(5-14-3)12-13-9/h6-7H,4-5,10H2,1-3H3
InChIKeyHMWUAUMUUHNQLL-UHFFFAOYSA-N
XLogP1.63
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 65222089
3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80540079
2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 65221685
3-methyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 79953254
(1R)-2,2-dimethyl-1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 94552169
(1S)-3-methyl-1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104880721
2-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 65221941
2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 65222625
3-methyl-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 65222594
3-methyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 103472728
N-ethyl-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63352034
1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 62694731

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of 3-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 65222613) is 3-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for 3-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for 3-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CSCc1noc(C(CN)C(C)C)n1.
What is the InChIKey of 3-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is HMWUAUMUUHNQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-6(2)7(4-10)9-11-8(5-14-3)12-13-9/h6-7H,4-5,10H2,1-3H3.
What are the key properties of 3-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
3-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 215.32 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 65222613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).