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

C11H19N3OS2 — CID 115384970

IUPAC2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCC(C)(N)c1nc(C2SCCSC2C)no1
InChIInChI=1S/C11H19N3OS2/c1-4-11(3,12)10-13-9(14-15-10)8-7(2)16-5-6-17-8/h7-8H,4-6,12H2,1-3H3
InChIKeySHGWUQDESVAQTN-UHFFFAOYSA-N
MW273.43 g/mol
LogP2.56
Rot. Bonds3

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

2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 115384970) has the molecular formula C11H19N3OS2 and a molecular weight of 273.43 g/mol. Its IUPAC name is 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound Name2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID115384970
Molecular FormulaC11H19N3OS2
Molecular Weight273.43 g/mol
Exact Mass273.10
IUPAC Name2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCC(C)(N)c1nc(C2SCCSC2C)no1
InChIInChI=1S/C11H19N3OS2/c1-4-11(3,12)10-13-9(14-15-10)8-7(2)16-5-6-17-8/h7-8H,4-6,12H2,1-3H3
InChIKeySHGWUQDESVAQTN-UHFFFAOYSA-N
XLogP2.56
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.43
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 113308056
2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 80601727
(1S)-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915448
1-amino-2-methyl-3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 115384990
1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 115385015
ethyl 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate
CID 115385401
[4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
CID 104963876
2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79798498
2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 113299900
1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 115388973
3-ethyl-5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 115385181
2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 103344504

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 115384970) is 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine is CCC(C)(N)c1nc(C2SCCSC2C)no1.
What is the InChIKey of 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is SHGWUQDESVAQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS2/c1-4-11(3,12)10-13-9(14-15-10)8-7(2)16-5-6-17-8/h7-8H,4-6,12H2,1-3H3.
What are the key properties of 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 273.43 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 115384970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).