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

C8H12N2O3S2 — CID 71120895

IUPAC5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1,2,4-thiadiazole-3-thione
SMILESCC1(C)OCC(COc2nc(=S)[nH]s2)O1
InChIInChI=1S/C8H12N2O3S2/c1-8(2)12-4-5(13-8)3-11-7-9-6(14)10-15-7/h5H,3-4H2,1-2H3,(H,10,14)
InChIKeyAZWRLXGSGRFJEK-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.73
Rot. Bonds3

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

5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1,2,4-thiadiazole-3-thione (PubChem CID 71120895) has the molecular formula C8H12N2O3S2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1,2,4-thiadiazole-3-thione.

Molecular Properties

Compound Name5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1,2,4-thiadiazole-3-thione
PubChem CID71120895
Molecular FormulaC8H12N2O3S2
Molecular Weight248.33 g/mol
Exact Mass248.03
IUPAC Name5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1,2,4-thiadiazole-3-thione
SMILESCC1(C)OCC(COc2nc(=S)[nH]s2)O1
InChIInChI=1S/C8H12N2O3S2/c1-8(2)12-4-5(13-8)3-11-7-9-6(14)10-15-7/h5H,3-4H2,1-2H3,(H,10,14)
InChIKeyAZWRLXGSGRFJEK-UHFFFAOYSA-N
XLogP1.73
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.73
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-dimethyl-1,3-dioxolan-4-yl)methoxy]-1,2,4-thiadiazole-3-thione?
The IUPAC name of 5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1,2,4-thiadiazole-3-thione (CID 71120895) is 5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1,2,4-thiadiazole-3-thione.
What is the SMILES notation for 5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1,2,4-thiadiazole-3-thione?
The canonical SMILES for 5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1,2,4-thiadiazole-3-thione is CC1(C)OCC(COc2nc(=S)[nH]s2)O1.
What is the InChIKey of 5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1,2,4-thiadiazole-3-thione?
The InChIKey is AZWRLXGSGRFJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S2/c1-8(2)12-4-5(13-8)3-11-7-9-6(14)10-15-7/h5H,3-4H2,1-2H3,(H,10,14).
What are the key properties of 5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1,2,4-thiadiazole-3-thione?
5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1,2,4-thiadiazole-3-thione has a molecular weight of 248.33 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1,2,4-thiadiazole-3-thione is sourced from PubChem (CID 71120895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).