4-[(1E)-4-methylpenta-1,3-dienyl]thiadiazole

C8H10N2S — CID 146168346

IUPAC4-[(1E)-4-methylpenta-1,3-dienyl]thiadiazole
SMILESCC(C)=C/C=C/c1csnn1
InChIInChI=1S/C8H10N2S/c1-7(2)4-3-5-8-6-11-10-9-8/h3-6H,1-2H3/b5-3+
InChIKeyMXDMFPKCFQVVRO-HWKANZROSA-N
MW166.25 g/mol
LogP2.52
Rot. Bonds2

About 4-[(1E)-4-methylpenta-1,3-dienyl]thiadiazole

4-[(1E)-4-methylpenta-1,3-dienyl]thiadiazole (PubChem CID 146168346) has the molecular formula C8H10N2S and a molecular weight of 166.25 g/mol. Its IUPAC name is 4-[(1E)-4-methylpenta-1,3-dienyl]thiadiazole.

Molecular Properties

Compound Name4-[(1E)-4-methylpenta-1,3-dienyl]thiadiazole
PubChem CID146168346
Molecular FormulaC8H10N2S
Molecular Weight166.25 g/mol
Exact Mass166.06
IUPAC Name4-[(1E)-4-methylpenta-1,3-dienyl]thiadiazole
SMILESCC(C)=C/C=C/c1csnn1
InChIInChI=1S/C8H10N2S/c1-7(2)4-3-5-8-6-11-10-9-8/h3-6H,1-2H3/b5-3+
InChIKeyMXDMFPKCFQVVRO-HWKANZROSA-N
XLogP2.52
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-4-methylpenta-1,3-dienyl]thiadiazole?
The IUPAC name of 4-[(1E)-4-methylpenta-1,3-dienyl]thiadiazole (CID 146168346) is 4-[(1E)-4-methylpenta-1,3-dienyl]thiadiazole.
What is the SMILES notation for 4-[(1E)-4-methylpenta-1,3-dienyl]thiadiazole?
The canonical SMILES for 4-[(1E)-4-methylpenta-1,3-dienyl]thiadiazole is CC(C)=C/C=C/c1csnn1.
What is the InChIKey of 4-[(1E)-4-methylpenta-1,3-dienyl]thiadiazole?
The InChIKey is MXDMFPKCFQVVRO-HWKANZROSA-N. The full InChI is InChI=1S/C8H10N2S/c1-7(2)4-3-5-8-6-11-10-9-8/h3-6H,1-2H3/b5-3+.
What are the key properties of 4-[(1E)-4-methylpenta-1,3-dienyl]thiadiazole?
4-[(1E)-4-methylpenta-1,3-dienyl]thiadiazole has a molecular weight of 166.25 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-4-methylpenta-1,3-dienyl]thiadiazole is sourced from PubChem (CID 146168346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).