2-(2,2-dimethoxyethylsulfanyl)-5-methyl-1,3,4-oxadiazole

C7H12N2O3S — CID 66221730

IUPAC2-(2,2-dimethoxyethylsulfanyl)-5-methyl-1,3,4-oxadiazole
SMILESCOC(CSc1nnc(C)o1)OC
InChIInChI=1S/C7H12N2O3S/c1-5-8-9-7(12-5)13-4-6(10-2)11-3/h6H,4H2,1-3H3
InChIKeyNBEJJAJSRJGXER-UHFFFAOYSA-N
MW204.25 g/mol
LogP1.09
Rot. Bonds5

About 2-(2,2-dimethoxyethylsulfanyl)-5-methyl-1,3,4-oxadiazole

2-(2,2-dimethoxyethylsulfanyl)-5-methyl-1,3,4-oxadiazole (PubChem CID 66221730) has the molecular formula C7H12N2O3S and a molecular weight of 204.25 g/mol. Its IUPAC name is 2-(2,2-dimethoxyethylsulfanyl)-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,2-dimethoxyethylsulfanyl)-5-methyl-1,3,4-oxadiazole
PubChem CID66221730
Molecular FormulaC7H12N2O3S
Molecular Weight204.25 g/mol
Exact Mass204.06
IUPAC Name2-(2,2-dimethoxyethylsulfanyl)-5-methyl-1,3,4-oxadiazole
SMILESCOC(CSc1nnc(C)o1)OC
InChIInChI=1S/C7H12N2O3S/c1-5-8-9-7(12-5)13-4-6(10-2)11-3/h6H,4H2,1-3H3
InChIKeyNBEJJAJSRJGXER-UHFFFAOYSA-N
XLogP1.09
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-amine
CID 104889207
methyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate
CID 62255417
2-(2,2-dimethoxyethylsulfanyl)-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole
CID 86806278
2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-5-methyl-1,3,4-oxadiazole
CID 64757134
ethyl 3-hydroxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate
CID 82775944
N'-hydroxy-2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanimidamide
CID 76937871
1-cyclopropyl-N-ethyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamine
CID 64633892
3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid
CID 63099998
2-methoxy-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]ethanamine
CID 62582269
[5-(2-methoxypropylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 102630737
2-methyl-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 62254193
3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanal
CID 4090699

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethoxyethylsulfanyl)-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-(2,2-dimethoxyethylsulfanyl)-5-methyl-1,3,4-oxadiazole (CID 66221730) is 2-(2,2-dimethoxyethylsulfanyl)-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2,2-dimethoxyethylsulfanyl)-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,2-dimethoxyethylsulfanyl)-5-methyl-1,3,4-oxadiazole is COC(CSc1nnc(C)o1)OC.
What is the InChIKey of 2-(2,2-dimethoxyethylsulfanyl)-5-methyl-1,3,4-oxadiazole?
The InChIKey is NBEJJAJSRJGXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3S/c1-5-8-9-7(12-5)13-4-6(10-2)11-3/h6H,4H2,1-3H3.
What are the key properties of 2-(2,2-dimethoxyethylsulfanyl)-5-methyl-1,3,4-oxadiazole?
2-(2,2-dimethoxyethylsulfanyl)-5-methyl-1,3,4-oxadiazole has a molecular weight of 204.25 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethoxyethylsulfanyl)-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 66221730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).