3-ethyl-5-ethynyl-1,2-thiazole

C7H7NS — CID 123761861

IUPAC3-ethyl-5-ethynyl-1,2-thiazole
SMILESC#Cc1cc(CC)ns1
InChIInChI=1S/C7H7NS/c1-3-6-5-7(4-2)9-8-6/h2,5H,3H2,1H3
InChIKeyAOAXDAMAWDKVLG-UHFFFAOYSA-N
MW137.21 g/mol
LogP1.69
Rot. Bonds1

About 3-ethyl-5-ethynyl-1,2-thiazole

3-ethyl-5-ethynyl-1,2-thiazole (PubChem CID 123761861) has the molecular formula C7H7NS and a molecular weight of 137.21 g/mol. Its IUPAC name is 3-ethyl-5-ethynyl-1,2-thiazole.

Molecular Properties

Compound Name3-ethyl-5-ethynyl-1,2-thiazole
PubChem CID123761861
Molecular FormulaC7H7NS
Molecular Weight137.21 g/mol
Exact Mass137.03
IUPAC Name3-ethyl-5-ethynyl-1,2-thiazole
SMILESC#Cc1cc(CC)ns1
InChIInChI=1S/C7H7NS/c1-3-6-5-7(4-2)9-8-6/h2,5H,3H2,1H3
InChIKeyAOAXDAMAWDKVLG-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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Related Compounds

3,5-Dimethylisothiazole
CID 574809
3-Methyl-5-(2,2,2-trifluoroethyl)-1,2-thiazole
CID 53934803
5-(4,4-Difluorobut-3-enyl)-3-methyl-1,2-thiazole
CID 54261562
5-(2,2-Difluoroethyl)-3-methyl-1,2-thiazole
CID 54534912
3-Pentyl-5-(trifluoromethyl)-1,2-thiazole
CID 69942414
3-Methyl-5-(trifluoromethyl)-1,2-thiazole
CID 118466008
5-Methyl-3-(trifluoromethyl)-1,2-thiazole
CID 118466344
3-Methyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2-thiazole
CID 135170598
5-(2-Fluoropropan-2-yl)-3-methyl-1,2-thiazole
CID 138553626
3-Ethyl-5-(trifluoromethyl)-1,2-thiazole
CID 166088193
3-Propan-2-yl-5-(trifluoromethyl)-1,2-thiazole
CID 166088307
5-(1,1-Difluoroethyl)-3-methyl-1,2-thiazole
CID 173304329

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-ethynyl-1,2-thiazole?
The IUPAC name of 3-ethyl-5-ethynyl-1,2-thiazole (CID 123761861) is 3-ethyl-5-ethynyl-1,2-thiazole.
What is the SMILES notation for 3-ethyl-5-ethynyl-1,2-thiazole?
The canonical SMILES for 3-ethyl-5-ethynyl-1,2-thiazole is C#Cc1cc(CC)ns1.
What is the InChIKey of 3-ethyl-5-ethynyl-1,2-thiazole?
The InChIKey is AOAXDAMAWDKVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NS/c1-3-6-5-7(4-2)9-8-6/h2,5H,3H2,1H3.
What are the key properties of 3-ethyl-5-ethynyl-1,2-thiazole?
3-ethyl-5-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 3-ethyl-5-ethynyl-1,2-thiazole is sourced from PubChem (CID 123761861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).