3-[(1E,3Z)-hexa-1,3,5-trienyl]-5-methyl-1,2,4-thiadiazole

C9H10N2S — CID 142930870

IUPAC3-[(1E,3Z)-hexa-1,3,5-trienyl]-5-methyl-1,2,4-thiadiazole
SMILESC=C/C=C\C=C\c1nsc(C)n1
InChIInChI=1S/C9H10N2S/c1-3-4-5-6-7-9-10-8(2)12-11-9/h3-7H,1H2,2H3/b5-4-,7-6+
InChIKeyAMGMNPNNFRGHPQ-SCFJQAPRSA-N
MW178.26 g/mol
LogP2.60
Rot. Bonds3

About 3-[(1E,3Z)-hexa-1,3,5-trienyl]-5-methyl-1,2,4-thiadiazole

3-[(1E,3Z)-hexa-1,3,5-trienyl]-5-methyl-1,2,4-thiadiazole (PubChem CID 142930870) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 3-[(1E,3Z)-hexa-1,3,5-trienyl]-5-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-[(1E,3Z)-hexa-1,3,5-trienyl]-5-methyl-1,2,4-thiadiazole
PubChem CID142930870
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name3-[(1E,3Z)-hexa-1,3,5-trienyl]-5-methyl-1,2,4-thiadiazole
SMILESC=C/C=C\C=C\c1nsc(C)n1
InChIInChI=1S/C9H10N2S/c1-3-4-5-6-7-9-10-8(2)12-11-9/h3-7H,1H2,2H3/b5-4-,7-6+
InChIKeyAMGMNPNNFRGHPQ-SCFJQAPRSA-N
XLogP2.60
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.60
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 3-[(1E,3Z)-hexa-1,3,5-trienyl]-5-methyl-1,2,4-thiadiazole?
The IUPAC name of 3-[(1E,3Z)-hexa-1,3,5-trienyl]-5-methyl-1,2,4-thiadiazole (CID 142930870) is 3-[(1E,3Z)-hexa-1,3,5-trienyl]-5-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 3-[(1E,3Z)-hexa-1,3,5-trienyl]-5-methyl-1,2,4-thiadiazole?
The canonical SMILES for 3-[(1E,3Z)-hexa-1,3,5-trienyl]-5-methyl-1,2,4-thiadiazole is C=C/C=C\C=C\c1nsc(C)n1.
What is the InChIKey of 3-[(1E,3Z)-hexa-1,3,5-trienyl]-5-methyl-1,2,4-thiadiazole?
The InChIKey is AMGMNPNNFRGHPQ-SCFJQAPRSA-N. The full InChI is InChI=1S/C9H10N2S/c1-3-4-5-6-7-9-10-8(2)12-11-9/h3-7H,1H2,2H3/b5-4-,7-6+.
What are the key properties of 3-[(1E,3Z)-hexa-1,3,5-trienyl]-5-methyl-1,2,4-thiadiazole?
3-[(1E,3Z)-hexa-1,3,5-trienyl]-5-methyl-1,2,4-thiadiazole has a molecular weight of 178.26 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3Z)-hexa-1,3,5-trienyl]-5-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 142930870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).