2-(1,1-dioxothian-4-yl)-1-pyrrolidin-1-ylethanone

C11H19NO3S — CID 110848611

IUPAC2-(1,1-dioxothian-4-yl)-1-pyrrolidin-1-ylethanone
SMILESO=C(CC1CCS(=O)(=O)CC1)N1CCCC1
InChIInChI=1S/C11H19NO3S/c13-11(12-5-1-2-6-12)9-10-3-7-16(14,15)8-4-10/h10H,1-9H2
InChIKeyUBGNJFJXOVCHBL-UHFFFAOYSA-N
MW245.34 g/mol
LogP0.82
Rot. Bonds2

About 2-(1,1-dioxothian-4-yl)-1-pyrrolidin-1-ylethanone

2-(1,1-dioxothian-4-yl)-1-pyrrolidin-1-ylethanone (PubChem CID 110848611) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-yl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(1,1-dioxothian-4-yl)-1-pyrrolidin-1-ylethanone
PubChem CID110848611
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name2-(1,1-dioxothian-4-yl)-1-pyrrolidin-1-ylethanone
SMILESO=C(CC1CCS(=O)(=O)CC1)N1CCCC1
InChIInChI=1S/C11H19NO3S/c13-11(12-5-1-2-6-12)9-10-3-7-16(14,15)8-4-10/h10H,1-9H2
InChIKeyUBGNJFJXOVCHBL-UHFFFAOYSA-N
XLogP0.82
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-4-yl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(1,1-dioxothian-4-yl)-1-pyrrolidin-1-ylethanone (CID 110848611) is 2-(1,1-dioxothian-4-yl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(1,1-dioxothian-4-yl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(1,1-dioxothian-4-yl)-1-pyrrolidin-1-ylethanone is O=C(CC1CCS(=O)(=O)CC1)N1CCCC1.
What is the InChIKey of 2-(1,1-dioxothian-4-yl)-1-pyrrolidin-1-ylethanone?
The InChIKey is UBGNJFJXOVCHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c13-11(12-5-1-2-6-12)9-10-3-7-16(14,15)8-4-10/h10H,1-9H2.
What are the key properties of 2-(1,1-dioxothian-4-yl)-1-pyrrolidin-1-ylethanone?
2-(1,1-dioxothian-4-yl)-1-pyrrolidin-1-ylethanone has a molecular weight of 245.34 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-4-yl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 110848611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).