ethyl 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate

C11H16N2O3S2 — CID 115385401

IUPACethyl 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(C2SCCSC2C)no1
InChIInChI=1S/C11H16N2O3S2/c1-3-15-9(14)6-8-12-11(13-16-8)10-7(2)17-4-5-18-10/h7,10H,3-6H2,1-2H3
InChIKeyIULJHUFAOAXCTD-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.08
Rot. Bonds4

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

ethyl 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate (PubChem CID 115385401) has the molecular formula C11H16N2O3S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is ethyl 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate
PubChem CID115385401
Molecular FormulaC11H16N2O3S2
Molecular Weight288.39 g/mol
Exact Mass288.06
IUPAC Nameethyl 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(C2SCCSC2C)no1
InChIInChI=1S/C11H16N2O3S2/c1-3-15-9(14)6-8-12-11(13-16-8)10-7(2)17-4-5-18-10/h7,10H,3-6H2,1-2H3
InChIKeyIULJHUFAOAXCTD-UHFFFAOYSA-N
XLogP2.08
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 115388973
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]methyl]cyclopentane-1-carboxylic acid
CID 115385399
3-ethyl-5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 115385181
[1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
CID 115385189
2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 115384970
N-ethyl-4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 115389060
ethyl 2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)acetate
CID 79004032
1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 115385015
methyl 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate
CID 103344566
2-methyl-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 113308056
ethyl 2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79475312

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate?
The IUPAC name of ethyl 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate (CID 115385401) is ethyl 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate is CCOC(=O)Cc1nc(C2SCCSC2C)no1.
What is the InChIKey of ethyl 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate?
The InChIKey is IULJHUFAOAXCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S2/c1-3-15-9(14)6-8-12-11(13-16-8)10-7(2)17-4-5-18-10/h7,10H,3-6H2,1-2H3.
What are the key properties of ethyl 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate?
ethyl 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate has a molecular weight of 288.39 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate is sourced from PubChem (CID 115385401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).