1-(3-methylsulfonylpyrrolidin-1-yl)-2-(tetrazol-1-yl)ethanone

C8H13N5O3S — CID 90586984

IUPAC1-(3-methylsulfonylpyrrolidin-1-yl)-2-(tetrazol-1-yl)ethanone
SMILESCS(=O)(=O)C1CCN(C(=O)Cn2cnnn2)C1
InChIInChI=1S/C8H13N5O3S/c1-17(15,16)7-2-3-12(4-7)8(14)5-13-6-9-10-11-13/h6-7H,2-5H2,1H3
InChIKeyXLGQXIPEYKFCRN-UHFFFAOYSA-N
MW259.29 g/mol
LogP-1.68
Rot. Bonds3

About 1-(3-methylsulfonylpyrrolidin-1-yl)-2-(tetrazol-1-yl)ethanone

1-(3-methylsulfonylpyrrolidin-1-yl)-2-(tetrazol-1-yl)ethanone (PubChem CID 90586984) has the molecular formula C8H13N5O3S and a molecular weight of 259.29 g/mol. Its IUPAC name is 1-(3-methylsulfonylpyrrolidin-1-yl)-2-(tetrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-methylsulfonylpyrrolidin-1-yl)-2-(tetrazol-1-yl)ethanone
PubChem CID90586984
Molecular FormulaC8H13N5O3S
Molecular Weight259.29 g/mol
Exact Mass259.07
IUPAC Name1-(3-methylsulfonylpyrrolidin-1-yl)-2-(tetrazol-1-yl)ethanone
SMILESCS(=O)(=O)C1CCN(C(=O)Cn2cnnn2)C1
InChIInChI=1S/C8H13N5O3S/c1-17(15,16)7-2-3-12(4-7)8(14)5-13-6-9-10-11-13/h6-7H,2-5H2,1H3
InChIKeyXLGQXIPEYKFCRN-UHFFFAOYSA-N
XLogP-1.68
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-1.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylpyrrolidin-1-yl)-2-(tetrazol-1-yl)ethanone?
The IUPAC name of 1-(3-methylsulfonylpyrrolidin-1-yl)-2-(tetrazol-1-yl)ethanone (CID 90586984) is 1-(3-methylsulfonylpyrrolidin-1-yl)-2-(tetrazol-1-yl)ethanone.
What is the SMILES notation for 1-(3-methylsulfonylpyrrolidin-1-yl)-2-(tetrazol-1-yl)ethanone?
The canonical SMILES for 1-(3-methylsulfonylpyrrolidin-1-yl)-2-(tetrazol-1-yl)ethanone is CS(=O)(=O)C1CCN(C(=O)Cn2cnnn2)C1.
What is the InChIKey of 1-(3-methylsulfonylpyrrolidin-1-yl)-2-(tetrazol-1-yl)ethanone?
The InChIKey is XLGQXIPEYKFCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3S/c1-17(15,16)7-2-3-12(4-7)8(14)5-13-6-9-10-11-13/h6-7H,2-5H2,1H3.
What are the key properties of 1-(3-methylsulfonylpyrrolidin-1-yl)-2-(tetrazol-1-yl)ethanone?
1-(3-methylsulfonylpyrrolidin-1-yl)-2-(tetrazol-1-yl)ethanone has a molecular weight of 259.29 g/mol, XLogP of -1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylpyrrolidin-1-yl)-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 90586984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).