3-[(3E,5Z)-hepta-3,5-dien-3-yl]-5-methyl-1,2,4-thiadiazole

C10H14N2S — CID 89341016

IUPAC3-[(3E,5Z)-hepta-3,5-dien-3-yl]-5-methyl-1,2,4-thiadiazole
SMILESC/C=C\C=C(/CC)c1nsc(C)n1
InChIInChI=1S/C10H14N2S/c1-4-6-7-9(5-2)10-11-8(3)13-12-10/h4,6-7H,5H2,1-3H3/b6-4-,9-7+
InChIKeyXVAFQIXFDILNOQ-UNQQQNFISA-N
MW194.30 g/mol
LogP3.22
Rot. Bonds3

About 3-[(3E,5Z)-hepta-3,5-dien-3-yl]-5-methyl-1,2,4-thiadiazole

3-[(3E,5Z)-hepta-3,5-dien-3-yl]-5-methyl-1,2,4-thiadiazole (PubChem CID 89341016) has the molecular formula C10H14N2S and a molecular weight of 194.30 g/mol. Its IUPAC name is 3-[(3E,5Z)-hepta-3,5-dien-3-yl]-5-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-[(3E,5Z)-hepta-3,5-dien-3-yl]-5-methyl-1,2,4-thiadiazole
PubChem CID89341016
Molecular FormulaC10H14N2S
Molecular Weight194.30 g/mol
Exact Mass194.09
IUPAC Name3-[(3E,5Z)-hepta-3,5-dien-3-yl]-5-methyl-1,2,4-thiadiazole
SMILESC/C=C\C=C(/CC)c1nsc(C)n1
InChIInChI=1S/C10H14N2S/c1-4-6-7-9(5-2)10-11-8(3)13-12-10/h4,6-7H,5H2,1-3H3/b6-4-,9-7+
InChIKeyXVAFQIXFDILNOQ-UNQQQNFISA-N
XLogP3.22
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 53.22
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-[(3E,5Z)-hepta-3,5-dien-3-yl]-5-methyl-1,2,4-thiadiazole?
The IUPAC name of 3-[(3E,5Z)-hepta-3,5-dien-3-yl]-5-methyl-1,2,4-thiadiazole (CID 89341016) is 3-[(3E,5Z)-hepta-3,5-dien-3-yl]-5-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 3-[(3E,5Z)-hepta-3,5-dien-3-yl]-5-methyl-1,2,4-thiadiazole?
The canonical SMILES for 3-[(3E,5Z)-hepta-3,5-dien-3-yl]-5-methyl-1,2,4-thiadiazole is C/C=C\C=C(/CC)c1nsc(C)n1.
What is the InChIKey of 3-[(3E,5Z)-hepta-3,5-dien-3-yl]-5-methyl-1,2,4-thiadiazole?
The InChIKey is XVAFQIXFDILNOQ-UNQQQNFISA-N. The full InChI is InChI=1S/C10H14N2S/c1-4-6-7-9(5-2)10-11-8(3)13-12-10/h4,6-7H,5H2,1-3H3/b6-4-,9-7+.
What are the key properties of 3-[(3E,5Z)-hepta-3,5-dien-3-yl]-5-methyl-1,2,4-thiadiazole?
3-[(3E,5Z)-hepta-3,5-dien-3-yl]-5-methyl-1,2,4-thiadiazole has a molecular weight of 194.30 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5Z)-hepta-3,5-dien-3-yl]-5-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 89341016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).