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

C6H5NS — CID 89053236

IUPAC3-ethynyl-5-methyl-1,2-thiazole
SMILESC#Cc1cc(C)sn1
InChIInChI=1S/C6H5NS/c1-3-6-4-5(2)8-7-6/h1,4H,2H3
InChIKeyZSAVRLOKYLRFAO-UHFFFAOYSA-N
MW123.18 g/mol
LogP1.43
Rot. Bonds

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

3-ethynyl-5-methyl-1,2-thiazole (PubChem CID 89053236) has the molecular formula C6H5NS and a molecular weight of 123.18 g/mol. Its IUPAC name is 3-ethynyl-5-methyl-1,2-thiazole.

Molecular Properties

Compound Name3-ethynyl-5-methyl-1,2-thiazole
PubChem CID89053236
Molecular FormulaC6H5NS
Molecular Weight123.18 g/mol
Exact Mass123.01
IUPAC Name3-ethynyl-5-methyl-1,2-thiazole
SMILESC#Cc1cc(C)sn1
InChIInChI=1S/C6H5NS/c1-3-6-4-5(2)8-7-6/h1,4H,2H3
InChIKeyZSAVRLOKYLRFAO-UHFFFAOYSA-N
XLogP1.43
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.18
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-ethynyl-5-methyl-1,2-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-5-methyl-1,2-thiazole?
The IUPAC name of 3-ethynyl-5-methyl-1,2-thiazole (CID 89053236) is 3-ethynyl-5-methyl-1,2-thiazole.
What is the SMILES notation for 3-ethynyl-5-methyl-1,2-thiazole?
The canonical SMILES for 3-ethynyl-5-methyl-1,2-thiazole is C#Cc1cc(C)sn1.
What is the InChIKey of 3-ethynyl-5-methyl-1,2-thiazole?
The InChIKey is ZSAVRLOKYLRFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NS/c1-3-6-4-5(2)8-7-6/h1,4H,2H3.
What are the key properties of 3-ethynyl-5-methyl-1,2-thiazole?
3-ethynyl-5-methyl-1,2-thiazole has a molecular weight of 123.18 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-5-methyl-1,2-thiazole is sourced from PubChem (CID 89053236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).