2-pyrrol-1-ylthiochromen-4-one

C13H9NOS — CID 10955299

IUPAC2-pyrrol-1-ylthiochromen-4-one
SMILESO=c1cc(-n2cccc2)sc2ccccc12
InChIInChI=1S/C13H9NOS/c15-11-9-13(14-7-3-4-8-14)16-12-6-2-1-5-10(11)12/h1-9H
InChIKeyLHDCIXWMYBQROS-UHFFFAOYSA-N
MW227.29 g/mol
LogP3.05
Rot. Bonds1

About 2-pyrrol-1-ylthiochromen-4-one

2-pyrrol-1-ylthiochromen-4-one (PubChem CID 10955299) has the molecular formula C13H9NOS and a molecular weight of 227.29 g/mol. Its IUPAC name is 2-pyrrol-1-ylthiochromen-4-one.

Molecular Properties

Compound Name2-pyrrol-1-ylthiochromen-4-one
PubChem CID10955299
Molecular FormulaC13H9NOS
Molecular Weight227.29 g/mol
Exact Mass227.04
IUPAC Name2-pyrrol-1-ylthiochromen-4-one
SMILESO=c1cc(-n2cccc2)sc2ccccc12
InChIInChI=1S/C13H9NOS/c15-11-9-13(14-7-3-4-8-14)16-12-6-2-1-5-10(11)12/h1-9H
InChIKeyLHDCIXWMYBQROS-UHFFFAOYSA-N
XLogP3.05
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrol-1-ylthiochromen-4-one?
The IUPAC name of 2-pyrrol-1-ylthiochromen-4-one (CID 10955299) is 2-pyrrol-1-ylthiochromen-4-one.
What is the SMILES notation for 2-pyrrol-1-ylthiochromen-4-one?
The canonical SMILES for 2-pyrrol-1-ylthiochromen-4-one is O=c1cc(-n2cccc2)sc2ccccc12.
What is the InChIKey of 2-pyrrol-1-ylthiochromen-4-one?
The InChIKey is LHDCIXWMYBQROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NOS/c15-11-9-13(14-7-3-4-8-14)16-12-6-2-1-5-10(11)12/h1-9H.
What are the key properties of 2-pyrrol-1-ylthiochromen-4-one?
2-pyrrol-1-ylthiochromen-4-one has a molecular weight of 227.29 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrol-1-ylthiochromen-4-one is sourced from PubChem (CID 10955299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).