5-(diethoxymethyl)-3-(thian-2-yl)-1,2,4-oxadiazole

C12H20N2O3S — CID 80638291

IUPAC5-(diethoxymethyl)-3-(thian-2-yl)-1,2,4-oxadiazole
SMILESCCOC(OCC)c1nc(C2CCCCS2)no1
InChIInChI=1S/C12H20N2O3S/c1-3-15-12(16-4-2)11-13-10(14-17-11)9-7-5-6-8-18-9/h9,12H,3-8H2,1-2H3
InChIKeyKQNLRIBIDSLDBR-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.10
Rot. Bonds6

About 5-(diethoxymethyl)-3-(thian-2-yl)-1,2,4-oxadiazole

5-(diethoxymethyl)-3-(thian-2-yl)-1,2,4-oxadiazole (PubChem CID 80638291) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 5-(diethoxymethyl)-3-(thian-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(diethoxymethyl)-3-(thian-2-yl)-1,2,4-oxadiazole
PubChem CID80638291
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name5-(diethoxymethyl)-3-(thian-2-yl)-1,2,4-oxadiazole
SMILESCCOC(OCC)c1nc(C2CCCCS2)no1
InChIInChI=1S/C12H20N2O3S/c1-3-15-12(16-4-2)11-13-10(14-17-11)9-7-5-6-8-18-9/h9,12H,3-8H2,1-2H3
InChIKeyKQNLRIBIDSLDBR-UHFFFAOYSA-N
XLogP3.10
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.10
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

2-methyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80620091
ethyl 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butanoate
CID 80620640
(1S)-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 80637584
2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 80620093
3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 80637565
5-(diethoxymethyl)-3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazole
CID 65390284
3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 80637950
N-methyl-1-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 80620076
5-(1-chloroethyl)-3-(thiolan-2-yl)-1,2,4-oxadiazole
CID 80620869
ethyl 3-methyl-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]butanoate
CID 80620100
5-(diethoxymethyl)-3-(3-ethylcyclopentyl)-1,2,4-oxadiazole
CID 65403522
ethyl 2-methyl-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 80620009

Frequently Asked Questions

What is the IUPAC name of 5-(diethoxymethyl)-3-(thian-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(diethoxymethyl)-3-(thian-2-yl)-1,2,4-oxadiazole (CID 80638291) is 5-(diethoxymethyl)-3-(thian-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(diethoxymethyl)-3-(thian-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(diethoxymethyl)-3-(thian-2-yl)-1,2,4-oxadiazole is CCOC(OCC)c1nc(C2CCCCS2)no1.
What is the InChIKey of 5-(diethoxymethyl)-3-(thian-2-yl)-1,2,4-oxadiazole?
The InChIKey is KQNLRIBIDSLDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-3-15-12(16-4-2)11-13-10(14-17-11)9-7-5-6-8-18-9/h9,12H,3-8H2,1-2H3.
What are the key properties of 5-(diethoxymethyl)-3-(thian-2-yl)-1,2,4-oxadiazole?
5-(diethoxymethyl)-3-(thian-2-yl)-1,2,4-oxadiazole has a molecular weight of 272.37 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethoxymethyl)-3-(thian-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 80638291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).