2-hydroxy-3-(1,2,5-thiadiazol-3-yl)propanal

C₅H₆N₂O₂S — CID 130815190

About 2-hydroxy-3-(1,2,5-thiadiazol-3-yl)propanal

2-hydroxy-3-(1,2,5-thiadiazol-3-yl)propanal (PubChem CID 130815190) has the molecular formula C₅H₆N₂O₂S and a molecular weight of 158.18 g/mol. Its IUPAC name is 2-hydroxy-3-(1,2,5-thiadiazol-3-yl)propanal.

Molecular Properties

• Compound Name: 2-hydroxy-3-(1,2,5-thiadiazol-3-yl)propanal
• PubChem CID: 130815190
• Molecular Formula: C₅H₆N₂O₂S
• Molecular Weight: 158.18 g/mol
• Exact Mass: 158.01
• IUPAC Name: 2-hydroxy-3-(1,2,5-thiadiazol-3-yl)propanal
• SMILES: O=CC(O)Cc1cnsn1
• InChI: InChI=1S/C5H6N2O2S/c8-3-5(9)1-4-2-6-10-7-4/h2-3,5,9H,1H2
• InChIKey: MAVVMBBFXQPSOM-UHFFFAOYSA-N
• XLogP: -0.36
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	158.18
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(1,2,5-thiadiazol-3-yl)propanal?

The IUPAC name of 2-hydroxy-3-(1,2,5-thiadiazol-3-yl)propanal (CID 130815190) is 2-hydroxy-3-(1,2,5-thiadiazol-3-yl)propanal.

What is the SMILES notation for 2-hydroxy-3-(1,2,5-thiadiazol-3-yl)propanal?

The canonical SMILES for 2-hydroxy-3-(1,2,5-thiadiazol-3-yl)propanal is O=CC(O)Cc1cnsn1.

What is the InChIKey of 2-hydroxy-3-(1,2,5-thiadiazol-3-yl)propanal?

The InChIKey is MAVVMBBFXQPSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2S/c8-3-5(9)1-4-2-6-10-7-4/h2-3,5,9H,1H2.

What are the key properties of 2-hydroxy-3-(1,2,5-thiadiazol-3-yl)propanal?

2-hydroxy-3-(1,2,5-thiadiazol-3-yl)propanal has a molecular weight of 158.18 g/mol, XLogP of -0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-3-(1,2,5-thiadiazol-3-yl)propanal is sourced from PubChem (CID 130815190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130815190 — identifiers, structure, computed properties (public domain)

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