5-methyl-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-thiadiazole

C11H14N2S — CID 126574842

IUPAC5-methyl-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-thiadiazole
SMILESC/C=C\C=C(/C=C\C)c1nsc(C)n1
InChIInChI=1S/C11H14N2S/c1-4-6-8-10(7-5-2)11-12-9(3)14-13-11/h4-8H,1-3H3/b6-4-,7-5-,10-8+
InChIKeyNATUNSLKQWDRJU-HDFRMWMESA-N
MW206.31 g/mol
LogP3.38
Rot. Bonds3

About 5-methyl-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-thiadiazole

5-methyl-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-thiadiazole (PubChem CID 126574842) has the molecular formula C11H14N2S and a molecular weight of 206.31 g/mol. Its IUPAC name is 5-methyl-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-methyl-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-thiadiazole
PubChem CID126574842
Molecular FormulaC11H14N2S
Molecular Weight206.31 g/mol
Exact Mass206.09
IUPAC Name5-methyl-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-thiadiazole
SMILESC/C=C\C=C(/C=C\C)c1nsc(C)n1
InChIInChI=1S/C11H14N2S/c1-4-6-8-10(7-5-2)11-12-9(3)14-13-11/h4-8H,1-3H3/b6-4-,7-5-,10-8+
InChIKeyNATUNSLKQWDRJU-HDFRMWMESA-N
XLogP3.38
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.38
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 5-methyl-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-thiadiazole?
The IUPAC name of 5-methyl-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-thiadiazole (CID 126574842) is 5-methyl-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-methyl-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-thiadiazole?
The canonical SMILES for 5-methyl-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-thiadiazole is C/C=C\C=C(/C=C\C)c1nsc(C)n1.
What is the InChIKey of 5-methyl-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-thiadiazole?
The InChIKey is NATUNSLKQWDRJU-HDFRMWMESA-N. The full InChI is InChI=1S/C11H14N2S/c1-4-6-8-10(7-5-2)11-12-9(3)14-13-11/h4-8H,1-3H3/b6-4-,7-5-,10-8+.
What are the key properties of 5-methyl-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-thiadiazole?
5-methyl-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-thiadiazole has a molecular weight of 206.31 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 126574842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).