phenyl 2-thiophen-2-ylacetate

C12H10O2S — CID 566390

IUPACphenyl 2-thiophen-2-ylacetate
SMILESO=C(Cc1cccs1)Oc1ccccc1
InChIInChI=1S/C12H10O2S/c13-12(9-11-7-4-8-15-11)14-10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyMBSPNHLFSMFNJK-UHFFFAOYSA-N
MW218.28 g/mol
LogP2.90
Rot. Bonds3

About phenyl 2-thiophen-2-ylacetate

phenyl 2-thiophen-2-ylacetate (PubChem CID 566390) has the molecular formula C12H10O2S and a molecular weight of 218.28 g/mol. Its IUPAC name is phenyl 2-thiophen-2-ylacetate.

Molecular Properties

Compound Namephenyl 2-thiophen-2-ylacetate
PubChem CID566390
Molecular FormulaC12H10O2S
Molecular Weight218.28 g/mol
Exact Mass218.04
IUPAC Namephenyl 2-thiophen-2-ylacetate
SMILESO=C(Cc1cccs1)Oc1ccccc1
InChIInChI=1S/C12H10O2S/c13-12(9-11-7-4-8-15-11)14-10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyMBSPNHLFSMFNJK-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-thiophen-2-ylacetate?
The IUPAC name of phenyl 2-thiophen-2-ylacetate (CID 566390) is phenyl 2-thiophen-2-ylacetate.
What is the SMILES notation for phenyl 2-thiophen-2-ylacetate?
The canonical SMILES for phenyl 2-thiophen-2-ylacetate is O=C(Cc1cccs1)Oc1ccccc1.
What is the InChIKey of phenyl 2-thiophen-2-ylacetate?
The InChIKey is MBSPNHLFSMFNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2S/c13-12(9-11-7-4-8-15-11)14-10-5-2-1-3-6-10/h1-8H,9H2.
What are the key properties of phenyl 2-thiophen-2-ylacetate?
phenyl 2-thiophen-2-ylacetate has a molecular weight of 218.28 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-thiophen-2-ylacetate is sourced from PubChem (CID 566390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).