3-(3H-dithiol-4-yl)-1,2,5-thiadiazole

C5H4N2S3 — CID 141258916

IUPAC3-(3H-dithiol-4-yl)-1,2,5-thiadiazole
SMILESC1=C(c2cnsn2)CSS1
InChIInChI=1S/C5H4N2S3/c1-5(7-10-6-1)4-2-8-9-3-4/h1-2H,3H2
InChIKeyVMWWMHXMAVFKJE-UHFFFAOYSA-N
MW188.30 g/mol
LogP2.27
Rot. Bonds1

About 3-(3H-dithiol-4-yl)-1,2,5-thiadiazole

3-(3H-dithiol-4-yl)-1,2,5-thiadiazole (PubChem CID 141258916) has the molecular formula C5H4N2S3 and a molecular weight of 188.30 g/mol. Its IUPAC name is 3-(3H-dithiol-4-yl)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(3H-dithiol-4-yl)-1,2,5-thiadiazole
PubChem CID141258916
Molecular FormulaC5H4N2S3
Molecular Weight188.30 g/mol
Exact Mass187.95
IUPAC Name3-(3H-dithiol-4-yl)-1,2,5-thiadiazole
SMILESC1=C(c2cnsn2)CSS1
InChIInChI=1S/C5H4N2S3/c1-5(7-10-6-1)4-2-8-9-3-4/h1-2H,3H2
InChIKeyVMWWMHXMAVFKJE-UHFFFAOYSA-N
XLogP2.27
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.30
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3H-dithiol-4-yl)-1,2,5-thiadiazole 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 3-(3H-dithiol-4-yl)-1,2,5-thiadiazole?
The IUPAC name of 3-(3H-dithiol-4-yl)-1,2,5-thiadiazole (CID 141258916) is 3-(3H-dithiol-4-yl)-1,2,5-thiadiazole.
What is the SMILES notation for 3-(3H-dithiol-4-yl)-1,2,5-thiadiazole?
The canonical SMILES for 3-(3H-dithiol-4-yl)-1,2,5-thiadiazole is C1=C(c2cnsn2)CSS1.
What is the InChIKey of 3-(3H-dithiol-4-yl)-1,2,5-thiadiazole?
The InChIKey is VMWWMHXMAVFKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2S3/c1-5(7-10-6-1)4-2-8-9-3-4/h1-2H,3H2.
What are the key properties of 3-(3H-dithiol-4-yl)-1,2,5-thiadiazole?
3-(3H-dithiol-4-yl)-1,2,5-thiadiazole has a molecular weight of 188.30 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-dithiol-4-yl)-1,2,5-thiadiazole is sourced from PubChem (CID 141258916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).