3-phenylmethoxy-2H-thiophen-5-one

C11H10O2S — CID 86101899

IUPAC3-phenylmethoxy-2H-thiophen-5-one
SMILESO=C1C=C(OCc2ccccc2)CS1
InChIInChI=1S/C11H10O2S/c12-11-6-10(8-14-11)13-7-9-4-2-1-3-5-9/h1-6H,7-8H2
InChIKeyZAEXZGIUPSFRRV-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.36
Rot. Bonds3

About 3-phenylmethoxy-2H-thiophen-5-one

3-phenylmethoxy-2H-thiophen-5-one (PubChem CID 86101899) has the molecular formula C11H10O2S and a molecular weight of 206.27 g/mol. Its IUPAC name is 3-phenylmethoxy-2H-thiophen-5-one.

Molecular Properties

Compound Name3-phenylmethoxy-2H-thiophen-5-one
PubChem CID86101899
Molecular FormulaC11H10O2S
Molecular Weight206.27 g/mol
Exact Mass206.04
IUPAC Name3-phenylmethoxy-2H-thiophen-5-one
SMILESO=C1C=C(OCc2ccccc2)CS1
InChIInChI=1S/C11H10O2S/c12-11-6-10(8-14-11)13-7-9-4-2-1-3-5-9/h1-6H,7-8H2
InChIKeyZAEXZGIUPSFRRV-UHFFFAOYSA-N
XLogP2.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenylmethoxy-2H-thiophen-5-one?
The IUPAC name of 3-phenylmethoxy-2H-thiophen-5-one (CID 86101899) is 3-phenylmethoxy-2H-thiophen-5-one.
What is the SMILES notation for 3-phenylmethoxy-2H-thiophen-5-one?
The canonical SMILES for 3-phenylmethoxy-2H-thiophen-5-one is O=C1C=C(OCc2ccccc2)CS1.
What is the InChIKey of 3-phenylmethoxy-2H-thiophen-5-one?
The InChIKey is ZAEXZGIUPSFRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2S/c12-11-6-10(8-14-11)13-7-9-4-2-1-3-5-9/h1-6H,7-8H2.
What are the key properties of 3-phenylmethoxy-2H-thiophen-5-one?
3-phenylmethoxy-2H-thiophen-5-one has a molecular weight of 206.27 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmethoxy-2H-thiophen-5-one is sourced from PubChem (CID 86101899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).