2-methylbut-3-yn-2-yl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate

C17H16O3S — CID 15752893

IUPAC2-methylbut-3-yn-2-yl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
SMILESC#CC(C)(C)OC(=O)C(O)(c1ccccc1)c1cccs1
InChIInChI=1S/C17H16O3S/c1-4-16(2,3)20-15(18)17(19,14-11-8-12-21-14)13-9-6-5-7-10-13/h1,5-12,19H,2-3H3
InChIKeyFCFWEWWDZAZZHI-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.94
Rot. Bonds4

About 2-methylbut-3-yn-2-yl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate

2-methylbut-3-yn-2-yl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate (PubChem CID 15752893) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-methylbut-3-yn-2-yl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate.

Molecular Properties

Compound Name2-methylbut-3-yn-2-yl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
PubChem CID15752893
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name2-methylbut-3-yn-2-yl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
SMILESC#CC(C)(C)OC(=O)C(O)(c1ccccc1)c1cccs1
InChIInChI=1S/C17H16O3S/c1-4-16(2,3)20-15(18)17(19,14-11-8-12-21-14)13-9-6-5-7-10-13/h1,5-12,19H,2-3H3
InChIKeyFCFWEWWDZAZZHI-UHFFFAOYSA-N
XLogP2.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methylbut-3-yn-2-yl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate with MolForge

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

Launch Full Analysis

Related Compounds

2-methylbut-3-yn-2-yl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 15752897
2-hydroxy-2,2-dithiophen-2-ylacetic acid;hydrate
CID 141178133
[(1R,2R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
CID 131882694
(1R)-1-phenyl-1-thiophen-2-ylethanol
CID 674763
methyl 2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylacetate
CID 118798449
1-hydroxy-1,1-dithiophen-2-ylpropan-2-one
CID 23553455
methyl 2-(2-bromophenyl)-2-hydroxy-2-thiophen-2-ylacetate
CID 171477878
(1S)-4-methyl-1-phenyl-1-thiophen-2-ylpent-2-yne-1,4-diol
CID 751171
3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
CID 87437446
3-[3-(cyclopropylmethyl)-2-methyl-2H-imidazol-1-yl]propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
CID 25002905
bromomethane;2-hydroxy-2,2-dithiophen-2-ylacetate
CID 19968462
2-methylbut-3-yn-2-yl 2,2,2-trifluoroacetate
CID 11830027

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-yn-2-yl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate?
The IUPAC name of 2-methylbut-3-yn-2-yl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate (CID 15752893) is 2-methylbut-3-yn-2-yl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate.
What is the SMILES notation for 2-methylbut-3-yn-2-yl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate?
The canonical SMILES for 2-methylbut-3-yn-2-yl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate is C#CC(C)(C)OC(=O)C(O)(c1ccccc1)c1cccs1.
What is the InChIKey of 2-methylbut-3-yn-2-yl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate?
The InChIKey is FCFWEWWDZAZZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-4-16(2,3)20-15(18)17(19,14-11-8-12-21-14)13-9-6-5-7-10-13/h1,5-12,19H,2-3H3.
What are the key properties of 2-methylbut-3-yn-2-yl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate?
2-methylbut-3-yn-2-yl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate has a molecular weight of 300.38 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-yn-2-yl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate is sourced from PubChem (CID 15752893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).