1,4-oxathian-2-yl(1H-pyrrol-2-yl)methanone

C9H11NO2S — CID 130528739

IUPAC1,4-oxathian-2-yl(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc[nH]1)C1CSCCO1
InChIInChI=1S/C9H11NO2S/c11-9(7-2-1-3-10-7)8-6-13-5-4-12-8/h1-3,8,10H,4-6H2
InChIKeyROGUZQLPZSQDTB-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.33
Rot. Bonds2

About 1,4-oxathian-2-yl(1H-pyrrol-2-yl)methanone

1,4-oxathian-2-yl(1H-pyrrol-2-yl)methanone (PubChem CID 130528739) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 1,4-oxathian-2-yl(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name1,4-oxathian-2-yl(1H-pyrrol-2-yl)methanone
PubChem CID130528739
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name1,4-oxathian-2-yl(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc[nH]1)C1CSCCO1
InChIInChI=1S/C9H11NO2S/c11-9(7-2-1-3-10-7)8-6-13-5-4-12-8/h1-3,8,10H,4-6H2
InChIKeyROGUZQLPZSQDTB-UHFFFAOYSA-N
XLogP1.33
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-oxathian-2-yl(1H-pyrrol-2-yl)methanone?
The IUPAC name of 1,4-oxathian-2-yl(1H-pyrrol-2-yl)methanone (CID 130528739) is 1,4-oxathian-2-yl(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for 1,4-oxathian-2-yl(1H-pyrrol-2-yl)methanone?
The canonical SMILES for 1,4-oxathian-2-yl(1H-pyrrol-2-yl)methanone is O=C(c1ccc[nH]1)C1CSCCO1.
What is the InChIKey of 1,4-oxathian-2-yl(1H-pyrrol-2-yl)methanone?
The InChIKey is ROGUZQLPZSQDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c11-9(7-2-1-3-10-7)8-6-13-5-4-12-8/h1-3,8,10H,4-6H2.
What are the key properties of 1,4-oxathian-2-yl(1H-pyrrol-2-yl)methanone?
1,4-oxathian-2-yl(1H-pyrrol-2-yl)methanone has a molecular weight of 197.26 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-oxathian-2-yl(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 130528739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).