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

C7H10N2O3S2 — CID 71120897

IUPAC5-[2-(1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione
SMILESS=c1nc(OCCC2COCO2)s[nH]1
InChIInChI=1S/C7H10N2O3S2/c13-6-8-7(14-9-6)11-2-1-5-3-10-4-12-5/h5H,1-4H2,(H,9,13)
InChIKeyDKBRVAJNKSBOJM-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.34
Rot. Bonds4

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

5-[2-(1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione (PubChem CID 71120897) has the molecular formula C7H10N2O3S2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 5-[2-(1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione.

Molecular Properties

Compound Name5-[2-(1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione
PubChem CID71120897
Molecular FormulaC7H10N2O3S2
Molecular Weight234.30 g/mol
Exact Mass234.01
IUPAC Name5-[2-(1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione
SMILESS=c1nc(OCCC2COCO2)s[nH]1
InChIInChI=1S/C7H10N2O3S2/c13-6-8-7(14-9-6)11-2-1-5-3-10-4-12-5/h5H,1-4H2,(H,9,13)
InChIKeyDKBRVAJNKSBOJM-UHFFFAOYSA-N
XLogP1.34
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.34
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-(1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione?
The IUPAC name of 5-[2-(1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione (CID 71120897) is 5-[2-(1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione.
What is the SMILES notation for 5-[2-(1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione?
The canonical SMILES for 5-[2-(1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione is S=c1nc(OCCC2COCO2)s[nH]1.
What is the InChIKey of 5-[2-(1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione?
The InChIKey is DKBRVAJNKSBOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3S2/c13-6-8-7(14-9-6)11-2-1-5-3-10-4-12-5/h5H,1-4H2,(H,9,13).
What are the key properties of 5-[2-(1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione?
5-[2-(1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione has a molecular weight of 234.30 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione is sourced from PubChem (CID 71120897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).