(1,1-dioxothian-4-yl)-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone

C16H20FNO3S — CID 70716828

IUPAC(1,1-dioxothian-4-yl)-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCC(c2ccc(F)cc2)C1
InChIInChI=1S/C16H20FNO3S/c17-15-3-1-12(2-4-15)14-5-8-18(11-14)16(19)13-6-9-22(20,21)10-7-13/h1-4,13-14H,5-11H2
InChIKeyGYABNTUCWRKFFZ-UHFFFAOYSA-N
MW325.40 g/mol
LogP1.97
Rot. Bonds2

About (1,1-dioxothian-4-yl)-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone

(1,1-dioxothian-4-yl)-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone (PubChem CID 70716828) has the molecular formula C16H20FNO3S and a molecular weight of 325.40 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
PubChem CID70716828
Molecular FormulaC16H20FNO3S
Molecular Weight325.40 g/mol
Exact Mass325.11
IUPAC Name(1,1-dioxothian-4-yl)-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCC(c2ccc(F)cc2)C1
InChIInChI=1S/C16H20FNO3S/c17-15-3-1-12(2-4-15)14-5-8-18(11-14)16(19)13-6-9-22(20,21)10-7-13/h1-4,13-14H,5-11H2
InChIKeyGYABNTUCWRKFFZ-UHFFFAOYSA-N
XLogP1.97
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone (CID 70716828) is (1,1-dioxothian-4-yl)-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothian-4-yl)-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone is O=C(C1CCS(=O)(=O)CC1)N1CCC(c2ccc(F)cc2)C1.
What is the InChIKey of (1,1-dioxothian-4-yl)-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone?
The InChIKey is GYABNTUCWRKFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3S/c17-15-3-1-12(2-4-15)14-5-8-18(11-14)16(19)13-6-9-22(20,21)10-7-13/h1-4,13-14H,5-11H2.
What are the key properties of (1,1-dioxothian-4-yl)-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone?
(1,1-dioxothian-4-yl)-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone has a molecular weight of 325.40 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-4-yl)-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70716828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).