methyl 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate

C11H16N2O3S2 — CID 103344566

IUPACmethyl 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate
SMILESCOC(=O)Cc1nc(C2CSC(C)C(C)S2)no1
InChIInChI=1S/C11H16N2O3S2/c1-6-7(2)18-8(5-17-6)11-12-9(16-13-11)4-10(14)15-3/h6-8H,4-5H2,1-3H3
InChIKeyXFCLKHOIDSYYBB-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.08
Rot. Bonds3

About methyl 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate

methyl 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate (PubChem CID 103344566) has the molecular formula C11H16N2O3S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is methyl 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate
PubChem CID103344566
Molecular FormulaC11H16N2O3S2
Molecular Weight288.39 g/mol
Exact Mass288.06
IUPAC Namemethyl 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate
SMILESCOC(=O)Cc1nc(C2CSC(C)C(C)S2)no1
InChIInChI=1S/C11H16N2O3S2/c1-6-7(2)18-8(5-17-6)11-12-9(16-13-11)4-10(14)15-3/h6-8H,4-5H2,1-3H3
InChIKeyXFCLKHOIDSYYBB-UHFFFAOYSA-N
XLogP2.08
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
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

Analyze methyl 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 103344337
2-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 103344474
N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 103344549
1-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 103346956
1-cyclopropyl-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 103344442
N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 103344423
methyl 2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79475090
3-(5,6-dimethyl-1,4-dithian-2-yl)-5-(2-piperidin-2-ylethyl)-1,2,4-oxadiazole
CID 103344468
3-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid
CID 103500717
4-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-amine
CID 103344291
methyl 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetate
CID 115336087
3-(5,6-dimethyl-1,4-dithian-2-yl)-5-ethenyl-1,2,4-oxadiazole
CID 103344280

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate?
The IUPAC name of methyl 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate (CID 103344566) is methyl 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate?
The canonical SMILES for methyl 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate is COC(=O)Cc1nc(C2CSC(C)C(C)S2)no1.
What is the InChIKey of methyl 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate?
The InChIKey is XFCLKHOIDSYYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S2/c1-6-7(2)18-8(5-17-6)11-12-9(16-13-11)4-10(14)15-3/h6-8H,4-5H2,1-3H3.
What are the key properties of methyl 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate?
methyl 2-[3-(5,6-dimethyl-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, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate is sourced from PubChem (CID 103344566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).