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

C5H6N2S2 — CID 54537904

IUPAC2-(3-methyl-1,2,4-thiadiazol-5-yl)ethanethial
SMILESCc1nsc(CC=S)n1
InChIInChI=1S/C5H6N2S2/c1-4-6-5(2-3-8)9-7-4/h3H,2H2,1H3
InChIKeyNOVNNWUBXQXREY-UHFFFAOYSA-N
MW158.25 g/mol
LogP1.39
Rot. Bonds2

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

2-(3-methyl-1,2,4-thiadiazol-5-yl)ethanethial (PubChem CID 54537904) has the molecular formula C5H6N2S2 and a molecular weight of 158.25 g/mol. Its IUPAC name is 2-(3-methyl-1,2,4-thiadiazol-5-yl)ethanethial.

Molecular Properties

Compound Name2-(3-methyl-1,2,4-thiadiazol-5-yl)ethanethial
PubChem CID54537904
Molecular FormulaC5H6N2S2
Molecular Weight158.25 g/mol
Exact Mass158.00
IUPAC Name2-(3-methyl-1,2,4-thiadiazol-5-yl)ethanethial
SMILESCc1nsc(CC=S)n1
InChIInChI=1S/C5H6N2S2/c1-4-6-5(2-3-8)9-7-4/h3H,2H2,1H3
InChIKeyNOVNNWUBXQXREY-UHFFFAOYSA-N
XLogP1.39
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.25
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,2,4-thiadiazol-5-yl)ethanethial?
The IUPAC name of 2-(3-methyl-1,2,4-thiadiazol-5-yl)ethanethial (CID 54537904) is 2-(3-methyl-1,2,4-thiadiazol-5-yl)ethanethial.
What is the SMILES notation for 2-(3-methyl-1,2,4-thiadiazol-5-yl)ethanethial?
The canonical SMILES for 2-(3-methyl-1,2,4-thiadiazol-5-yl)ethanethial is Cc1nsc(CC=S)n1.
What is the InChIKey of 2-(3-methyl-1,2,4-thiadiazol-5-yl)ethanethial?
The InChIKey is NOVNNWUBXQXREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2S2/c1-4-6-5(2-3-8)9-7-4/h3H,2H2,1H3.
What are the key properties of 2-(3-methyl-1,2,4-thiadiazol-5-yl)ethanethial?
2-(3-methyl-1,2,4-thiadiazol-5-yl)ethanethial has a molecular weight of 158.25 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,2,4-thiadiazol-5-yl)ethanethial is sourced from PubChem (CID 54537904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).