5-(oxolan-3-yloxy)-1,2,4-thiadiazole-3-thione

C6H8N2O2S2 — CID 71122179

IUPAC5-(oxolan-3-yloxy)-1,2,4-thiadiazole-3-thione
SMILESS=c1nc(OC2CCOC2)s[nH]1
InChIInChI=1S/C6H8N2O2S2/c11-5-7-6(12-8-5)10-4-1-2-9-3-4/h4H,1-3H2,(H,8,11)
InChIKeyJZVJVFQUCGSPTN-UHFFFAOYSA-N
MW204.28 g/mol
LogP1.37
Rot. Bonds2

About 5-(oxolan-3-yloxy)-1,2,4-thiadiazole-3-thione

5-(oxolan-3-yloxy)-1,2,4-thiadiazole-3-thione (PubChem CID 71122179) has the molecular formula C6H8N2O2S2 and a molecular weight of 204.28 g/mol. Its IUPAC name is 5-(oxolan-3-yloxy)-1,2,4-thiadiazole-3-thione.

Molecular Properties

Compound Name5-(oxolan-3-yloxy)-1,2,4-thiadiazole-3-thione
PubChem CID71122179
Molecular FormulaC6H8N2O2S2
Molecular Weight204.28 g/mol
Exact Mass204.00
IUPAC Name5-(oxolan-3-yloxy)-1,2,4-thiadiazole-3-thione
SMILESS=c1nc(OC2CCOC2)s[nH]1
InChIInChI=1S/C6H8N2O2S2/c11-5-7-6(12-8-5)10-4-1-2-9-3-4/h4H,1-3H2,(H,8,11)
InChIKeyJZVJVFQUCGSPTN-UHFFFAOYSA-N
XLogP1.37
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.28
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(oxolan-3-yloxy)-1,2,4-thiadiazole-3-thione?
The IUPAC name of 5-(oxolan-3-yloxy)-1,2,4-thiadiazole-3-thione (CID 71122179) is 5-(oxolan-3-yloxy)-1,2,4-thiadiazole-3-thione.
What is the SMILES notation for 5-(oxolan-3-yloxy)-1,2,4-thiadiazole-3-thione?
The canonical SMILES for 5-(oxolan-3-yloxy)-1,2,4-thiadiazole-3-thione is S=c1nc(OC2CCOC2)s[nH]1.
What is the InChIKey of 5-(oxolan-3-yloxy)-1,2,4-thiadiazole-3-thione?
The InChIKey is JZVJVFQUCGSPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S2/c11-5-7-6(12-8-5)10-4-1-2-9-3-4/h4H,1-3H2,(H,8,11).
What are the key properties of 5-(oxolan-3-yloxy)-1,2,4-thiadiazole-3-thione?
5-(oxolan-3-yloxy)-1,2,4-thiadiazole-3-thione has a molecular weight of 204.28 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxolan-3-yloxy)-1,2,4-thiadiazole-3-thione is sourced from PubChem (CID 71122179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).