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

C10H19N3OS — CID 65222089

IUPAC2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
SMILESCCSCc1noc(C(CN)C(C)C)n1
InChIInChI=1S/C10H19N3OS/c1-4-15-6-9-12-10(14-13-9)8(5-11)7(2)3/h7-8H,4-6,11H2,1-3H3
InChIKeyARMVSJJQUOWSSN-UHFFFAOYSA-N
MW229.35 g/mol
LogP2.02
Rot. Bonds6

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

2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine (PubChem CID 65222089) has the molecular formula C10H19N3OS and a molecular weight of 229.35 g/mol. Its IUPAC name is 2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
PubChem CID65222089
Molecular FormulaC10H19N3OS
Molecular Weight229.35 g/mol
Exact Mass229.12
IUPAC Name2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
SMILESCCSCc1noc(C(CN)C(C)C)n1
InChIInChI=1S/C10H19N3OS/c1-4-15-6-9-12-10(14-13-9)8(5-11)7(2)3/h7-8H,4-6,11H2,1-3H3
InChIKeyARMVSJJQUOWSSN-UHFFFAOYSA-N
XLogP2.02
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 ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
(1S)-1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104881157
(1R)-1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904166
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
3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 81072564
2-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 65221941
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
2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 65222625
1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine
CID 65129726

Frequently Asked Questions

What is the IUPAC name of 2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The IUPAC name of 2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine (CID 65222089) is 2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine.
What is the SMILES notation for 2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The canonical SMILES for 2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine is CCSCc1noc(C(CN)C(C)C)n1.
What is the InChIKey of 2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The InChIKey is ARMVSJJQUOWSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3OS/c1-4-15-6-9-12-10(14-13-9)8(5-11)7(2)3/h7-8H,4-6,11H2,1-3H3.
What are the key properties of 2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine has a molecular weight of 229.35 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine is sourced from PubChem (CID 65222089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).