ethane;3-(3-ethoxythiophen-2-yl)-2H-1,2,4-oxadiazole-5-thione

C10H14N2O2S2 — CID 142472619

IUPACethane;3-(3-ethoxythiophen-2-yl)-2H-1,2,4-oxadiazole-5-thione
SMILESCC.CCOc1ccsc1-c1nc(=S)o[nH]1
InChIInChI=1S/C8H8N2O2S2.C2H6/c1-2-11-5-3-4-14-6(5)7-9-8(13)12-10-7;1-2/h3-4H,2H2,1H3,(H,9,10,13);1-2H3
InChIKeyIHUXIPSLMIISEF-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.89
Rot. Bonds3

About ethane;3-(3-ethoxythiophen-2-yl)-2H-1,2,4-oxadiazole-5-thione

ethane;3-(3-ethoxythiophen-2-yl)-2H-1,2,4-oxadiazole-5-thione (PubChem CID 142472619) has the molecular formula C10H14N2O2S2 and a molecular weight of 258.37 g/mol. Its IUPAC name is ethane;3-(3-ethoxythiophen-2-yl)-2H-1,2,4-oxadiazole-5-thione.

Molecular Properties

Compound Nameethane;3-(3-ethoxythiophen-2-yl)-2H-1,2,4-oxadiazole-5-thione
PubChem CID142472619
Molecular FormulaC10H14N2O2S2
Molecular Weight258.37 g/mol
Exact Mass258.05
IUPAC Nameethane;3-(3-ethoxythiophen-2-yl)-2H-1,2,4-oxadiazole-5-thione
SMILESCC.CCOc1ccsc1-c1nc(=S)o[nH]1
InChIInChI=1S/C8H8N2O2S2.C2H6/c1-2-11-5-3-4-14-6(5)7-9-8(13)12-10-7;1-2/h3-4H,2H2,1H3,(H,9,10,13);1-2H3
InChIKeyIHUXIPSLMIISEF-UHFFFAOYSA-N
XLogP3.89
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.89
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

CID 24894153
CID 24894153
CID 24941263
CID 24941263
CID 24894154
CID 24894154
CID 24894152
CID 24894152
CID 53956964
CID 53956964
CID 53646208
CID 53646208
CID 53827779
CID 53827779
CID 54092819
CID 54092819
CID 54187958
CID 54187958
CID 54245280
CID 54245280
CID 54286093
CID 54286093
CID 54334650
CID 54334650

Frequently Asked Questions

What is the IUPAC name of ethane;3-(3-ethoxythiophen-2-yl)-2H-1,2,4-oxadiazole-5-thione?
The IUPAC name of ethane;3-(3-ethoxythiophen-2-yl)-2H-1,2,4-oxadiazole-5-thione (CID 142472619) is ethane;3-(3-ethoxythiophen-2-yl)-2H-1,2,4-oxadiazole-5-thione.
What is the SMILES notation for ethane;3-(3-ethoxythiophen-2-yl)-2H-1,2,4-oxadiazole-5-thione?
The canonical SMILES for ethane;3-(3-ethoxythiophen-2-yl)-2H-1,2,4-oxadiazole-5-thione is CC.CCOc1ccsc1-c1nc(=S)o[nH]1.
What is the InChIKey of ethane;3-(3-ethoxythiophen-2-yl)-2H-1,2,4-oxadiazole-5-thione?
The InChIKey is IHUXIPSLMIISEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2S2.C2H6/c1-2-11-5-3-4-14-6(5)7-9-8(13)12-10-7;1-2/h3-4H,2H2,1H3,(H,9,10,13);1-2H3.
What are the key properties of ethane;3-(3-ethoxythiophen-2-yl)-2H-1,2,4-oxadiazole-5-thione?
ethane;3-(3-ethoxythiophen-2-yl)-2H-1,2,4-oxadiazole-5-thione has a molecular weight of 258.37 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(3-ethoxythiophen-2-yl)-2H-1,2,4-oxadiazole-5-thione is sourced from PubChem (CID 142472619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).