3-hexa-2,4-dien-3-yl-1,2-thiazole

C9H11NS — CID 123403723

IUPAC3-hexa-2,4-dien-3-yl-1,2-thiazole
SMILESCC=CC(=CC)c1ccsn1
InChIInChI=1S/C9H11NS/c1-3-5-8(4-2)9-6-7-11-10-9/h3-7H,1-2H3
InChIKeyJJGYCEUONFWMBQ-UHFFFAOYSA-N
MW165.26 g/mol
LogP3.12
Rot. Bonds2

About 3-hexa-2,4-dien-3-yl-1,2-thiazole

3-hexa-2,4-dien-3-yl-1,2-thiazole (PubChem CID 123403723) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 3-hexa-2,4-dien-3-yl-1,2-thiazole.

Molecular Properties

Compound Name3-hexa-2,4-dien-3-yl-1,2-thiazole
PubChem CID123403723
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name3-hexa-2,4-dien-3-yl-1,2-thiazole
SMILESCC=CC(=CC)c1ccsn1
InChIInChI=1S/C9H11NS/c1-3-5-8(4-2)9-6-7-11-10-9/h3-7H,1-2H3
InChIKeyJJGYCEUONFWMBQ-UHFFFAOYSA-N
XLogP3.12
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-hexa-2,4-dien-3-yl-1,2-thiazole?
The IUPAC name of 3-hexa-2,4-dien-3-yl-1,2-thiazole (CID 123403723) is 3-hexa-2,4-dien-3-yl-1,2-thiazole.
What is the SMILES notation for 3-hexa-2,4-dien-3-yl-1,2-thiazole?
The canonical SMILES for 3-hexa-2,4-dien-3-yl-1,2-thiazole is CC=CC(=CC)c1ccsn1.
What is the InChIKey of 3-hexa-2,4-dien-3-yl-1,2-thiazole?
The InChIKey is JJGYCEUONFWMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c1-3-5-8(4-2)9-6-7-11-10-9/h3-7H,1-2H3.
What are the key properties of 3-hexa-2,4-dien-3-yl-1,2-thiazole?
3-hexa-2,4-dien-3-yl-1,2-thiazole has a molecular weight of 165.26 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexa-2,4-dien-3-yl-1,2-thiazole is sourced from PubChem (CID 123403723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).