2-(thiadiazol-4-yl)ethanethioic S-acid

C4H4N2OS2 — CID 87901002

IUPAC2-(thiadiazol-4-yl)ethanethioic S-acid
SMILESO=C(S)Cc1csnn1
InChIInChI=1S/C4H4N2OS2/c7-4(8)1-3-2-9-6-5-3/h2H,1H2,(H,7,8)
InChIKeyWGFMIGKLDJAEKY-UHFFFAOYSA-N
MW160.22 g/mol
LogP0.54
Rot. Bonds2

About 2-(thiadiazol-4-yl)ethanethioic S-acid

2-(thiadiazol-4-yl)ethanethioic S-acid (PubChem CID 87901002) has the molecular formula C4H4N2OS2 and a molecular weight of 160.22 g/mol. Its IUPAC name is 2-(thiadiazol-4-yl)ethanethioic S-acid.

Molecular Properties

Compound Name2-(thiadiazol-4-yl)ethanethioic S-acid
PubChem CID87901002
Molecular FormulaC4H4N2OS2
Molecular Weight160.22 g/mol
Exact Mass159.98
IUPAC Name2-(thiadiazol-4-yl)ethanethioic S-acid
SMILESO=C(S)Cc1csnn1
InChIInChI=1S/C4H4N2OS2/c7-4(8)1-3-2-9-6-5-3/h2H,1H2,(H,7,8)
InChIKeyWGFMIGKLDJAEKY-UHFFFAOYSA-N
XLogP0.54
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(thiadiazol-4-yl)ethanethioic S-acid 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 2-(thiadiazol-4-yl)ethanethioic S-acid?
The IUPAC name of 2-(thiadiazol-4-yl)ethanethioic S-acid (CID 87901002) is 2-(thiadiazol-4-yl)ethanethioic S-acid.
What is the SMILES notation for 2-(thiadiazol-4-yl)ethanethioic S-acid?
The canonical SMILES for 2-(thiadiazol-4-yl)ethanethioic S-acid is O=C(S)Cc1csnn1.
What is the InChIKey of 2-(thiadiazol-4-yl)ethanethioic S-acid?
The InChIKey is WGFMIGKLDJAEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2OS2/c7-4(8)1-3-2-9-6-5-3/h2H,1H2,(H,7,8).
What are the key properties of 2-(thiadiazol-4-yl)ethanethioic S-acid?
2-(thiadiazol-4-yl)ethanethioic S-acid has a molecular weight of 160.22 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiadiazol-4-yl)ethanethioic S-acid is sourced from PubChem (CID 87901002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).