2-(1H-pyrrol-2-yl)-3,1-benzoxathiin-4-one

C12H9NO2S — CID 176765867

IUPAC2-(1H-pyrrol-2-yl)-3,1-benzoxathiin-4-one
SMILESO=C1OC(c2ccc[nH]2)Sc2ccccc21
InChIInChI=1S/C12H9NO2S/c14-11-8-4-1-2-6-10(8)16-12(15-11)9-5-3-7-13-9/h1-7,12-13H
InChIKeyFAWWGCPWMHUAJN-UHFFFAOYSA-N
MW231.28 g/mol
LogP2.98
Rot. Bonds1

About 2-(1H-pyrrol-2-yl)-3,1-benzoxathiin-4-one

2-(1H-pyrrol-2-yl)-3,1-benzoxathiin-4-one (PubChem CID 176765867) has the molecular formula C12H9NO2S and a molecular weight of 231.28 g/mol. Its IUPAC name is 2-(1H-pyrrol-2-yl)-3,1-benzoxathiin-4-one.

Molecular Properties

Compound Name2-(1H-pyrrol-2-yl)-3,1-benzoxathiin-4-one
PubChem CID176765867
Molecular FormulaC12H9NO2S
Molecular Weight231.28 g/mol
Exact Mass231.04
IUPAC Name2-(1H-pyrrol-2-yl)-3,1-benzoxathiin-4-one
SMILESO=C1OC(c2ccc[nH]2)Sc2ccccc21
InChIInChI=1S/C12H9NO2S/c14-11-8-4-1-2-6-10(8)16-12(15-11)9-5-3-7-13-9/h1-7,12-13H
InChIKeyFAWWGCPWMHUAJN-UHFFFAOYSA-N
XLogP2.98
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrrol-2-yl)-3,1-benzoxathiin-4-one?
The IUPAC name of 2-(1H-pyrrol-2-yl)-3,1-benzoxathiin-4-one (CID 176765867) is 2-(1H-pyrrol-2-yl)-3,1-benzoxathiin-4-one.
What is the SMILES notation for 2-(1H-pyrrol-2-yl)-3,1-benzoxathiin-4-one?
The canonical SMILES for 2-(1H-pyrrol-2-yl)-3,1-benzoxathiin-4-one is O=C1OC(c2ccc[nH]2)Sc2ccccc21.
What is the InChIKey of 2-(1H-pyrrol-2-yl)-3,1-benzoxathiin-4-one?
The InChIKey is FAWWGCPWMHUAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2S/c14-11-8-4-1-2-6-10(8)16-12(15-11)9-5-3-7-13-9/h1-7,12-13H.
What are the key properties of 2-(1H-pyrrol-2-yl)-3,1-benzoxathiin-4-one?
2-(1H-pyrrol-2-yl)-3,1-benzoxathiin-4-one has a molecular weight of 231.28 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrrol-2-yl)-3,1-benzoxathiin-4-one is sourced from PubChem (CID 176765867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).