S-(5-methyl-1,2,4-thiadiazol-3-yl) ethanethioate

C5H6N2OS2 — CID 59269331

IUPACS-(5-methyl-1,2,4-thiadiazol-3-yl) ethanethioate
SMILESCC(=O)Sc1nsc(C)n1
InChIInChI=1S/C5H6N2OS2/c1-3-6-5(7-10-3)9-4(2)8/h1-2H3
InChIKeyGFUIQAZYOKOXJN-UHFFFAOYSA-N
MW174.25 g/mol
LogP1.49
Rot. Bonds1

About S-(5-methyl-1,2,4-thiadiazol-3-yl) ethanethioate

S-(5-methyl-1,2,4-thiadiazol-3-yl) ethanethioate (PubChem CID 59269331) has the molecular formula C5H6N2OS2 and a molecular weight of 174.25 g/mol. Its IUPAC name is S-(5-methyl-1,2,4-thiadiazol-3-yl) ethanethioate.

Molecular Properties

Compound NameS-(5-methyl-1,2,4-thiadiazol-3-yl) ethanethioate
PubChem CID59269331
Molecular FormulaC5H6N2OS2
Molecular Weight174.25 g/mol
Exact Mass173.99
IUPAC NameS-(5-methyl-1,2,4-thiadiazol-3-yl) ethanethioate
SMILESCC(=O)Sc1nsc(C)n1
InChIInChI=1S/C5H6N2OS2/c1-3-6-5(7-10-3)9-4(2)8/h1-2H3
InChIKeyGFUIQAZYOKOXJN-UHFFFAOYSA-N
XLogP1.49
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(5-methyl-1,2,4-thiadiazol-3-yl) ethanethioate?
The IUPAC name of S-(5-methyl-1,2,4-thiadiazol-3-yl) ethanethioate (CID 59269331) is S-(5-methyl-1,2,4-thiadiazol-3-yl) ethanethioate.
What is the SMILES notation for S-(5-methyl-1,2,4-thiadiazol-3-yl) ethanethioate?
The canonical SMILES for S-(5-methyl-1,2,4-thiadiazol-3-yl) ethanethioate is CC(=O)Sc1nsc(C)n1.
What is the InChIKey of S-(5-methyl-1,2,4-thiadiazol-3-yl) ethanethioate?
The InChIKey is GFUIQAZYOKOXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2OS2/c1-3-6-5(7-10-3)9-4(2)8/h1-2H3.
What are the key properties of S-(5-methyl-1,2,4-thiadiazol-3-yl) ethanethioate?
S-(5-methyl-1,2,4-thiadiazol-3-yl) ethanethioate has a molecular weight of 174.25 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(5-methyl-1,2,4-thiadiazol-3-yl) ethanethioate is sourced from PubChem (CID 59269331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).