2-hex-1-ynyl-1,3-thiazole

C9H11NS — CID 15507634

IUPAC2-hex-1-ynyl-1,3-thiazole
SMILESCCCCC#Cc1nccs1
InChIInChI=1S/C9H11NS/c1-2-3-4-5-6-9-10-7-8-11-9/h7-8H,2-4H2,1H3
InChIKeyWGMRSVKYDYJTNS-UHFFFAOYSA-N
MW165.26 g/mol
LogP2.68
Rot. Bonds2

About 2-hex-1-ynyl-1,3-thiazole

2-hex-1-ynyl-1,3-thiazole (PubChem CID 15507634) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 2-hex-1-ynyl-1,3-thiazole.

Molecular Properties

Compound Name2-hex-1-ynyl-1,3-thiazole
PubChem CID15507634
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name2-hex-1-ynyl-1,3-thiazole
SMILESCCCCC#Cc1nccs1
InChIInChI=1S/C9H11NS/c1-2-3-4-5-6-9-10-7-8-11-9/h7-8H,2-4H2,1H3
InChIKeyWGMRSVKYDYJTNS-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hex-1-ynyl-1,3-thiazole?
The IUPAC name of 2-hex-1-ynyl-1,3-thiazole (CID 15507634) is 2-hex-1-ynyl-1,3-thiazole.
What is the SMILES notation for 2-hex-1-ynyl-1,3-thiazole?
The canonical SMILES for 2-hex-1-ynyl-1,3-thiazole is CCCCC#Cc1nccs1.
What is the InChIKey of 2-hex-1-ynyl-1,3-thiazole?
The InChIKey is WGMRSVKYDYJTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c1-2-3-4-5-6-9-10-7-8-11-9/h7-8H,2-4H2,1H3.
What are the key properties of 2-hex-1-ynyl-1,3-thiazole?
2-hex-1-ynyl-1,3-thiazole has a molecular weight of 165.26 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-1-ynyl-1,3-thiazole is sourced from PubChem (CID 15507634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).