3-(3-ethoxy-5-methylthiophen-2-yl)-2H-1,2,4-oxadiazole-5-thione

C9H10N2O2S2 — CID 146552667

IUPAC3-(3-ethoxy-5-methylthiophen-2-yl)-2H-1,2,4-oxadiazole-5-thione
SMILESCCOc1cc(C)sc1-c1nc(=S)o[nH]1
InChIInChI=1S/C9H10N2O2S2/c1-3-12-6-4-5(2)15-7(6)8-10-9(14)13-11-8/h4H,3H2,1-2H3,(H,10,11,14)
InChIKeyHMROVKOYQGIBFU-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.17
Rot. Bonds3

About 3-(3-ethoxy-5-methylthiophen-2-yl)-2H-1,2,4-oxadiazole-5-thione

3-(3-ethoxy-5-methylthiophen-2-yl)-2H-1,2,4-oxadiazole-5-thione (PubChem CID 146552667) has the molecular formula C9H10N2O2S2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-(3-ethoxy-5-methylthiophen-2-yl)-2H-1,2,4-oxadiazole-5-thione.

Molecular Properties

Compound Name3-(3-ethoxy-5-methylthiophen-2-yl)-2H-1,2,4-oxadiazole-5-thione
PubChem CID146552667
Molecular FormulaC9H10N2O2S2
Molecular Weight242.32 g/mol
Exact Mass242.02
IUPAC Name3-(3-ethoxy-5-methylthiophen-2-yl)-2H-1,2,4-oxadiazole-5-thione
SMILESCCOc1cc(C)sc1-c1nc(=S)o[nH]1
InChIInChI=1S/C9H10N2O2S2/c1-3-12-6-4-5(2)15-7(6)8-10-9(14)13-11-8/h4H,3H2,1-2H3,(H,10,11,14)
InChIKeyHMROVKOYQGIBFU-UHFFFAOYSA-N
XLogP3.17
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethane;3-(3-ethoxythiophen-2-yl)-2H-1,2,4-oxadiazole-5-thione
CID 142472619
ethane;3-ethoxy-N'-hydroxythiophene-2-carboximidamide
CID 142472764
3-ethoxy-N'-hydroxy-5-methylthiophene-2-carboximidamide
CID 142472961
3-(3-ethoxy-5-methylthiophen-2-yl)-4H-1,2,4-oxadiazol-5-one
CID 142472987
3-(5-methyl-3-propan-2-yloxythiophen-2-yl)-4H-1,2,4-oxadiazol-5-one
CID 142473032
ethane;3-ethoxy-N'-hydroxythiophene-2-carboximidamide
CID 142473217
3-(5-Methyl-3-propan-2-yloxythiophen-2-yl)-2,5-dihydro-1,2,4-oxadiazole
CID 156288639
3-[2-(3-ethoxy-5-methylthiophen-2-yl)ethyl]-5-methylidene-2H-1,2,4-oxadiazole
CID 157539318
3-(3-methoxy-5-methylthiophen-2-yl)-4H-1,2,4-oxadiazol-5-one
CID 166702021
4-[3-[5-[(Dimethylamino)methyl]thiophen-3-yl]oxypropylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine
CID 173412255
3-(3-ethoxythiophen-2-yl)-2H-1,2,4-oxadiazole-5-thione
CID 142472620
3-ethoxy-N'-hydroxythiophene-2-carboximidamide
CID 142472765

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-5-methylthiophen-2-yl)-2H-1,2,4-oxadiazole-5-thione?
The IUPAC name of 3-(3-ethoxy-5-methylthiophen-2-yl)-2H-1,2,4-oxadiazole-5-thione (CID 146552667) is 3-(3-ethoxy-5-methylthiophen-2-yl)-2H-1,2,4-oxadiazole-5-thione.
What is the SMILES notation for 3-(3-ethoxy-5-methylthiophen-2-yl)-2H-1,2,4-oxadiazole-5-thione?
The canonical SMILES for 3-(3-ethoxy-5-methylthiophen-2-yl)-2H-1,2,4-oxadiazole-5-thione is CCOc1cc(C)sc1-c1nc(=S)o[nH]1.
What is the InChIKey of 3-(3-ethoxy-5-methylthiophen-2-yl)-2H-1,2,4-oxadiazole-5-thione?
The InChIKey is HMROVKOYQGIBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S2/c1-3-12-6-4-5(2)15-7(6)8-10-9(14)13-11-8/h4H,3H2,1-2H3,(H,10,11,14).
What are the key properties of 3-(3-ethoxy-5-methylthiophen-2-yl)-2H-1,2,4-oxadiazole-5-thione?
3-(3-ethoxy-5-methylthiophen-2-yl)-2H-1,2,4-oxadiazole-5-thione has a molecular weight of 242.32 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-5-methylthiophen-2-yl)-2H-1,2,4-oxadiazole-5-thione is sourced from PubChem (CID 146552667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).