1-(thiadiazol-4-yl)pent-3-yn-1-one

C7H6N2OS — CID 105084171

IUPAC1-(thiadiazol-4-yl)pent-3-yn-1-one
SMILESCC#CCC(=O)c1csnn1
InChIInChI=1S/C7H6N2OS/c1-2-3-4-7(10)6-5-11-9-8-6/h5H,4H2,1H3
InChIKeyIJSWXFCPONQKBZ-UHFFFAOYSA-N
MW166.20 g/mol
LogP1.13
Rot. Bonds2

About 1-(thiadiazol-4-yl)pent-3-yn-1-one

1-(thiadiazol-4-yl)pent-3-yn-1-one (PubChem CID 105084171) has the molecular formula C7H6N2OS and a molecular weight of 166.20 g/mol. Its IUPAC name is 1-(thiadiazol-4-yl)pent-3-yn-1-one.

Molecular Properties

Compound Name1-(thiadiazol-4-yl)pent-3-yn-1-one
PubChem CID105084171
Molecular FormulaC7H6N2OS
Molecular Weight166.20 g/mol
Exact Mass166.02
IUPAC Name1-(thiadiazol-4-yl)pent-3-yn-1-one
SMILESCC#CCC(=O)c1csnn1
InChIInChI=1S/C7H6N2OS/c1-2-3-4-7(10)6-5-11-9-8-6/h5H,4H2,1H3
InChIKeyIJSWXFCPONQKBZ-UHFFFAOYSA-N
XLogP1.13
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(thiadiazol-4-yl)pent-3-yn-1-one 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 1-(thiadiazol-4-yl)pent-3-yn-1-one?
The IUPAC name of 1-(thiadiazol-4-yl)pent-3-yn-1-one (CID 105084171) is 1-(thiadiazol-4-yl)pent-3-yn-1-one.
What is the SMILES notation for 1-(thiadiazol-4-yl)pent-3-yn-1-one?
The canonical SMILES for 1-(thiadiazol-4-yl)pent-3-yn-1-one is CC#CCC(=O)c1csnn1.
What is the InChIKey of 1-(thiadiazol-4-yl)pent-3-yn-1-one?
The InChIKey is IJSWXFCPONQKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2OS/c1-2-3-4-7(10)6-5-11-9-8-6/h5H,4H2,1H3.
What are the key properties of 1-(thiadiazol-4-yl)pent-3-yn-1-one?
1-(thiadiazol-4-yl)pent-3-yn-1-one has a molecular weight of 166.20 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiadiazol-4-yl)pent-3-yn-1-one is sourced from PubChem (CID 105084171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).