methyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate

C13H12O3S — CID 139255820

IUPACmethyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
SMILESCOC(=O)C(O)(c1ccccc1)c1cccs1
InChIInChI=1S/C13H12O3S/c1-16-12(14)13(15,11-8-5-9-17-11)10-6-3-2-4-7-10/h2-9,15H,1H3
InChIKeyPBSMZOXKTBCMHL-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.16
Rot. Bonds3

About methyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate

methyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate (PubChem CID 139255820) has the molecular formula C13H12O3S and a molecular weight of 248.30 g/mol. Its IUPAC name is methyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
PubChem CID139255820
Molecular FormulaC13H12O3S
Molecular Weight248.30 g/mol
Exact Mass248.05
IUPAC Namemethyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
SMILESCOC(=O)C(O)(c1ccccc1)c1cccs1
InChIInChI=1S/C13H12O3S/c1-16-12(14)13(15,11-8-5-9-17-11)10-6-3-2-4-7-10/h2-9,15H,1H3
InChIKeyPBSMZOXKTBCMHL-UHFFFAOYSA-N
XLogP2.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate?
The IUPAC name of methyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate (CID 139255820) is methyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate.
What is the SMILES notation for methyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate?
The canonical SMILES for methyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate is COC(=O)C(O)(c1ccccc1)c1cccs1.
What is the InChIKey of methyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate?
The InChIKey is PBSMZOXKTBCMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3S/c1-16-12(14)13(15,11-8-5-9-17-11)10-6-3-2-4-7-10/h2-9,15H,1H3.
What are the key properties of methyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate?
methyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate has a molecular weight of 248.30 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate is sourced from PubChem (CID 139255820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).