5-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione

C9H14N2O3S2 — CID 71120899

IUPAC5-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione
SMILESCC1(C)OCC(CCOc2nc(=S)[nH]s2)O1
InChIInChI=1S/C9H14N2O3S2/c1-9(2)13-5-6(14-9)3-4-12-8-10-7(15)11-16-8/h6H,3-5H2,1-2H3,(H,11,15)
InChIKeyWHTFUICWYPMWCG-UHFFFAOYSA-N
MW262.36 g/mol
LogP2.12
Rot. Bonds4

About 5-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione

5-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione (PubChem CID 71120899) has the molecular formula C9H14N2O3S2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 5-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione.

Molecular Properties

Compound Name5-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione
PubChem CID71120899
Molecular FormulaC9H14N2O3S2
Molecular Weight262.36 g/mol
Exact Mass262.04
IUPAC Name5-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione
SMILESCC1(C)OCC(CCOc2nc(=S)[nH]s2)O1
InChIInChI=1S/C9H14N2O3S2/c1-9(2)13-5-6(14-9)3-4-12-8-10-7(15)11-16-8/h6H,3-5H2,1-2H3,(H,11,15)
InChIKeyWHTFUICWYPMWCG-UHFFFAOYSA-N
XLogP2.12
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione?
The IUPAC name of 5-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione (CID 71120899) is 5-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione.
What is the SMILES notation for 5-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione?
The canonical SMILES for 5-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione is CC1(C)OCC(CCOc2nc(=S)[nH]s2)O1.
What is the InChIKey of 5-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione?
The InChIKey is WHTFUICWYPMWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S2/c1-9(2)13-5-6(14-9)3-4-12-8-10-7(15)11-16-8/h6H,3-5H2,1-2H3,(H,11,15).
What are the key properties of 5-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione?
5-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione has a molecular weight of 262.36 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione is sourced from PubChem (CID 71120899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).