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

C11H21N3OS — CID 65129726

IUPAC1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine
SMILESCCSCc1noc(CC(N)C(C)(C)C)n1
InChIInChI=1S/C11H21N3OS/c1-5-16-7-9-13-10(15-14-9)6-8(12)11(2,3)4/h8H,5-7,12H2,1-4H3
InChIKeyOXLFFJPNTCLGQF-UHFFFAOYSA-N
MW243.38 g/mol
LogP2.24
Rot. Bonds5

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

1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine (PubChem CID 65129726) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is 1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine
PubChem CID65129726
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine
SMILESCCSCc1noc(CC(N)C(C)(C)C)n1
InChIInChI=1S/C11H21N3OS/c1-5-16-7-9-13-10(15-14-9)6-8(12)11(2,3)4/h8H,5-7,12H2,1-4H3
InChIKeyOXLFFJPNTCLGQF-UHFFFAOYSA-N
XLogP2.24
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 81072564
2-[5-(2-amino-3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 104826986
3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine
CID 103157724
1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65137889
[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanol
CID 65129843
4-[1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
CID 104503178
1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 62694731
(1S)-1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104881157
1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butan-2-amine
CID 66229905
2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 65222089
3,3-dimethyl-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63352397
2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-1-phenylethanamine
CID 65130327

Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine?
The IUPAC name of 1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine (CID 65129726) is 1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine.
What is the SMILES notation for 1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine?
The canonical SMILES for 1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine is CCSCc1noc(CC(N)C(C)(C)C)n1.
What is the InChIKey of 1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine?
The InChIKey is OXLFFJPNTCLGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-5-16-7-9-13-10(15-14-9)6-8(12)11(2,3)4/h8H,5-7,12H2,1-4H3.
What are the key properties of 1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine?
1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine has a molecular weight of 243.38 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine is sourced from PubChem (CID 65129726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).