prop-2-ynyl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate

C15H18O3S — CID 19817183

IUPACprop-2-ynyl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
SMILESC#CCOC(=O)C(O)(c1cccs1)C1CCCCC1
InChIInChI=1S/C15H18O3S/c1-2-10-18-14(16)15(17,13-9-6-11-19-13)12-7-4-3-5-8-12/h1,6,9,11-12,17H,3-5,7-8,10H2
InChIKeyDBAORVMSDUTQKI-UHFFFAOYSA-N
MW278.37 g/mol
LogP2.69
Rot. Bonds4

About prop-2-ynyl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate

prop-2-ynyl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate (PubChem CID 19817183) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is prop-2-ynyl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate.

Molecular Properties

Compound Nameprop-2-ynyl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
PubChem CID19817183
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Nameprop-2-ynyl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
SMILESC#CCOC(=O)C(O)(c1cccs1)C1CCCCC1
InChIInChI=1S/C15H18O3S/c1-2-10-18-14(16)15(17,13-9-6-11-19-13)12-7-4-3-5-8-12/h1,6,9,11-12,17H,3-5,7-8,10H2
InChIKeyDBAORVMSDUTQKI-UHFFFAOYSA-N
XLogP2.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylbut-3-yn-2-yl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 15752897
[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 14985794
(3-benzyl-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 25031472
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;methane
CID 159400023
[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;hydrochloride
CID 19817175
[(1R,2R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 131882697
[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 70004011
benzyl 8-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxy-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 11684216
7-azaspiro[3.5]nonan-2-yl 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 122689779
[(1S,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 102601409
[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 142151254
[(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide
CID 11454801

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate?
The IUPAC name of prop-2-ynyl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate (CID 19817183) is prop-2-ynyl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate.
What is the SMILES notation for prop-2-ynyl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate?
The canonical SMILES for prop-2-ynyl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate is C#CCOC(=O)C(O)(c1cccs1)C1CCCCC1.
What is the InChIKey of prop-2-ynyl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate?
The InChIKey is DBAORVMSDUTQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3S/c1-2-10-18-14(16)15(17,13-9-6-11-19-13)12-7-4-3-5-8-12/h1,6,9,11-12,17H,3-5,7-8,10H2.
What are the key properties of prop-2-ynyl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate?
prop-2-ynyl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate has a molecular weight of 278.37 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate is sourced from PubChem (CID 19817183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).