3-hexyl-1,2-thiazole

C9H15NS — CID 22226021

IUPAC3-hexyl-1,2-thiazole
SMILESCCCCCCc1ccsn1
InChIInChI=1S/C9H15NS/c1-2-3-4-5-6-9-7-8-11-10-9/h7-8H,2-6H2,1H3
InChIKeyJZZZPXVNQUSIKU-UHFFFAOYSA-N
MW169.29 g/mol
LogP3.27
Rot. Bonds5

About 3-hexyl-1,2-thiazole

3-hexyl-1,2-thiazole (PubChem CID 22226021) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is 3-hexyl-1,2-thiazole.

Molecular Properties

Compound Name3-hexyl-1,2-thiazole
PubChem CID22226021
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name3-hexyl-1,2-thiazole
SMILESCCCCCCc1ccsn1
InChIInChI=1S/C9H15NS/c1-2-3-4-5-6-9-7-8-11-10-9/h7-8H,2-6H2,1H3
InChIKeyJZZZPXVNQUSIKU-UHFFFAOYSA-N
XLogP3.27
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexyl-1,2-thiazole?
The IUPAC name of 3-hexyl-1,2-thiazole (CID 22226021) is 3-hexyl-1,2-thiazole.
What is the SMILES notation for 3-hexyl-1,2-thiazole?
The canonical SMILES for 3-hexyl-1,2-thiazole is CCCCCCc1ccsn1.
What is the InChIKey of 3-hexyl-1,2-thiazole?
The InChIKey is JZZZPXVNQUSIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS/c1-2-3-4-5-6-9-7-8-11-10-9/h7-8H,2-6H2,1H3.
What are the key properties of 3-hexyl-1,2-thiazole?
3-hexyl-1,2-thiazole has a molecular weight of 169.29 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-1,2-thiazole is sourced from PubChem (CID 22226021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).