2-(1,3,4-thiadiazol-2-ylsulfanyl)propanal

C5H6N2OS2 — CID 57312335

IUPAC2-(1,3,4-thiadiazol-2-ylsulfanyl)propanal
SMILESCC(C=O)Sc1nncs1
InChIInChI=1S/C5H6N2OS2/c1-4(2-8)10-5-7-6-3-9-5/h2-4H,1H3
InChIKeyQDLYGSPPOCXETB-UHFFFAOYSA-N
MW174.25 g/mol
LogP1.22
Rot. Bonds3

About 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanal

2-(1,3,4-thiadiazol-2-ylsulfanyl)propanal (PubChem CID 57312335) has the molecular formula C5H6N2OS2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanal.

Molecular Properties

Compound Name2-(1,3,4-thiadiazol-2-ylsulfanyl)propanal
PubChem CID57312335
Molecular FormulaC5H6N2OS2
Molecular Weight174.25 g/mol
Exact Mass173.99
IUPAC Name2-(1,3,4-thiadiazol-2-ylsulfanyl)propanal
SMILESCC(C=O)Sc1nncs1
InChIInChI=1S/C5H6N2OS2/c1-4(2-8)10-5-7-6-3-9-5/h2-4H,1H3
InChIKeyQDLYGSPPOCXETB-UHFFFAOYSA-N
XLogP1.22
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanal?
The IUPAC name of 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanal (CID 57312335) is 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanal.
What is the SMILES notation for 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanal?
The canonical SMILES for 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanal is CC(C=O)Sc1nncs1.
What is the InChIKey of 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanal?
The InChIKey is QDLYGSPPOCXETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2OS2/c1-4(2-8)10-5-7-6-3-9-5/h2-4H,1H3.
What are the key properties of 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanal?
2-(1,3,4-thiadiazol-2-ylsulfanyl)propanal has a molecular weight of 174.25 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanal is sourced from PubChem (CID 57312335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).