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

C9H13N2O3S2+ — CID 163982997

IUPAC5-[2-(2-methyl-2-methyl-1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione
SMILES[CH2+]C1(C)OCC(CCOc2nc(=S)[nH]s2)O1
InChIInChI=1S/C9H12N2O3S2/c1-9(2)13-5-6(14-9)3-4-12-8-10-7(15)11-16-8/h6H,1,3-5H2,2H3/p+1
InChIKeySZZSQRQQNQSIEY-UHFFFAOYSA-O
MW261.35 g/mol
LogP1.94
Rot. Bonds4

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

5-[2-(2-methyl-2-methyl-1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione (PubChem CID 163982997) has the molecular formula C9H13N2O3S2+ and a molecular weight of 261.35 g/mol. Its IUPAC name is 5-[2-(2-methyl-2-methyl-1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione.

Molecular Properties

Compound Name5-[2-(2-methyl-2-methyl-1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione
PubChem CID163982997
Molecular FormulaC9H13N2O3S2+
Molecular Weight261.35 g/mol
Exact Mass261.04
IUPAC Name5-[2-(2-methyl-2-methyl-1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione
SMILES[CH2+]C1(C)OCC(CCOc2nc(=S)[nH]s2)O1
InChIInChI=1S/C9H12N2O3S2/c1-9(2)13-5-6(14-9)3-4-12-8-10-7(15)11-16-8/h6H,1,3-5H2,2H3/p+1
InChIKeySZZSQRQQNQSIEY-UHFFFAOYSA-O
XLogP1.94
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methyl-2-methyl-1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione?
The IUPAC name of 5-[2-(2-methyl-2-methyl-1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione (CID 163982997) is 5-[2-(2-methyl-2-methyl-1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione.
What is the SMILES notation for 5-[2-(2-methyl-2-methyl-1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione?
The canonical SMILES for 5-[2-(2-methyl-2-methyl-1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione is [CH2+]C1(C)OCC(CCOc2nc(=S)[nH]s2)O1.
What is the InChIKey of 5-[2-(2-methyl-2-methyl-1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione?
The InChIKey is SZZSQRQQNQSIEY-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H12N2O3S2/c1-9(2)13-5-6(14-9)3-4-12-8-10-7(15)11-16-8/h6H,1,3-5H2,2H3/p+1.
What are the key properties of 5-[2-(2-methyl-2-methyl-1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione?
5-[2-(2-methyl-2-methyl-1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione has a molecular weight of 261.35 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methyl-2-methyl-1,3-dioxolan-4-yl)ethoxy]-1,2,4-thiadiazole-3-thione is sourced from PubChem (CID 163982997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).