4-ethyl-3-ethynyl-1,2-thiazole

C7H7NS — CID 88856157

IUPAC4-ethyl-3-ethynyl-1,2-thiazole
SMILESC#Cc1nscc1CC
InChIInChI=1S/C7H7NS/c1-3-6-5-9-8-7(6)4-2/h2,5H,3H2,1H3
InChIKeyCNZXSIDKFUTCLE-UHFFFAOYSA-N
MW137.21 g/mol
LogP1.69
Rot. Bonds1

About 4-ethyl-3-ethynyl-1,2-thiazole

4-ethyl-3-ethynyl-1,2-thiazole (PubChem CID 88856157) has the molecular formula C7H7NS and a molecular weight of 137.21 g/mol. Its IUPAC name is 4-ethyl-3-ethynyl-1,2-thiazole.

Molecular Properties

Compound Name4-ethyl-3-ethynyl-1,2-thiazole
PubChem CID88856157
Molecular FormulaC7H7NS
Molecular Weight137.21 g/mol
Exact Mass137.03
IUPAC Name4-ethyl-3-ethynyl-1,2-thiazole
SMILESC#Cc1nscc1CC
InChIInChI=1S/C7H7NS/c1-3-6-5-9-8-7(6)4-2/h2,5H,3H2,1H3
InChIKeyCNZXSIDKFUTCLE-UHFFFAOYSA-N
XLogP1.69
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.21
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-ethynyl-1,2-thiazole?
The IUPAC name of 4-ethyl-3-ethynyl-1,2-thiazole (CID 88856157) is 4-ethyl-3-ethynyl-1,2-thiazole.
What is the SMILES notation for 4-ethyl-3-ethynyl-1,2-thiazole?
The canonical SMILES for 4-ethyl-3-ethynyl-1,2-thiazole is C#Cc1nscc1CC.
What is the InChIKey of 4-ethyl-3-ethynyl-1,2-thiazole?
The InChIKey is CNZXSIDKFUTCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NS/c1-3-6-5-9-8-7(6)4-2/h2,5H,3H2,1H3.
What are the key properties of 4-ethyl-3-ethynyl-1,2-thiazole?
4-ethyl-3-ethynyl-1,2-thiazole has a molecular weight of 137.21 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-ethynyl-1,2-thiazole is sourced from PubChem (CID 88856157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).