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

C10H19N3OS — CID 80539896

IUPAC3-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCC(C)SCc1noc(C(C)CCN)n1
InChIInChI=1S/C10H19N3OS/c1-7(2)15-6-9-12-10(14-13-9)8(3)4-5-11/h7-8H,4-6,11H2,1-3H3
InChIKeyMGBMTRRKYPGZPS-UHFFFAOYSA-N
MW229.35 g/mol
LogP2.16
Rot. Bonds6

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

3-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 80539896) has the molecular formula C10H19N3OS and a molecular weight of 229.35 g/mol. Its IUPAC name is 3-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name3-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID80539896
Molecular FormulaC10H19N3OS
Molecular Weight229.35 g/mol
Exact Mass229.12
IUPAC Name3-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCC(C)SCc1noc(C(C)CCN)n1
InChIInChI=1S/C10H19N3OS/c1-7(2)15-6-9-12-10(14-13-9)8(3)4-5-11/h7-8H,4-6,11H2,1-3H3
InChIKeyMGBMTRRKYPGZPS-UHFFFAOYSA-N
XLogP2.16
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80540079
(1R)-2-methyl-1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104901635
3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80539973
4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685872
(2S)-2-amino-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 104915753
4-methyl-3-[2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]pentan-1-amine
CID 65134138
6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine
CID 65285104
4-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685902
3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80539945
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
3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80540137

Frequently Asked Questions

What is the IUPAC name of 3-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of 3-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 80539896) is 3-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for 3-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for 3-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CC(C)SCc1noc(C(C)CCN)n1.
What is the InChIKey of 3-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is MGBMTRRKYPGZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3OS/c1-7(2)15-6-9-12-10(14-13-9)8(3)4-5-11/h7-8H,4-6,11H2,1-3H3.
What are the key properties of 3-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
3-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 229.35 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 80539896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).