3-thiophen-3-ylchromen-2-one

C13H8O2S — CID 14101462

IUPAC3-thiophen-3-ylchromen-2-one
SMILESO=c1oc2ccccc2cc1-c1ccsc1
InChIInChI=1S/C13H8O2S/c14-13-11(10-5-6-16-8-10)7-9-3-1-2-4-12(9)15-13/h1-8H
InChIKeyAYXHEBIDAQCXLK-UHFFFAOYSA-N
MW228.27 g/mol
LogP3.52
Rot. Bonds1

About 3-thiophen-3-ylchromen-2-one

3-thiophen-3-ylchromen-2-one (PubChem CID 14101462) has the molecular formula C13H8O2S and a molecular weight of 228.27 g/mol. Its IUPAC name is 3-thiophen-3-ylchromen-2-one.

Molecular Properties

Compound Name3-thiophen-3-ylchromen-2-one
PubChem CID14101462
Molecular FormulaC13H8O2S
Molecular Weight228.27 g/mol
Exact Mass228.02
IUPAC Name3-thiophen-3-ylchromen-2-one
SMILESO=c1oc2ccccc2cc1-c1ccsc1
InChIInChI=1S/C13H8O2S/c14-13-11(10-5-6-16-8-10)7-9-3-1-2-4-12(9)15-13/h1-8H
InChIKeyAYXHEBIDAQCXLK-UHFFFAOYSA-N
XLogP3.52
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-thiophen-3-ylchromen-2-one?
The IUPAC name of 3-thiophen-3-ylchromen-2-one (CID 14101462) is 3-thiophen-3-ylchromen-2-one.
What is the SMILES notation for 3-thiophen-3-ylchromen-2-one?
The canonical SMILES for 3-thiophen-3-ylchromen-2-one is O=c1oc2ccccc2cc1-c1ccsc1.
What is the InChIKey of 3-thiophen-3-ylchromen-2-one?
The InChIKey is AYXHEBIDAQCXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O2S/c14-13-11(10-5-6-16-8-10)7-9-3-1-2-4-12(9)15-13/h1-8H.
What are the key properties of 3-thiophen-3-ylchromen-2-one?
3-thiophen-3-ylchromen-2-one has a molecular weight of 228.27 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-3-ylchromen-2-one is sourced from PubChem (CID 14101462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).