2-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C13H16FNO2S — CID 62371146

IUPAC2-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSc1ccc(F)cc1)N1CCC(CO)C1
InChIInChI=1S/C13H16FNO2S/c14-11-1-3-12(4-2-11)18-9-13(17)15-6-5-10(7-15)8-16/h1-4,10,16H,5-9H2
InChIKeyAGSRDNXRBBQXEU-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.76
Rot. Bonds4

About 2-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone

2-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 62371146) has the molecular formula C13H16FNO2S and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID62371146
Molecular FormulaC13H16FNO2S
Molecular Weight269.34 g/mol
Exact Mass269.09
IUPAC Name2-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSc1ccc(F)cc1)N1CCC(CO)C1
InChIInChI=1S/C13H16FNO2S/c14-11-1-3-12(4-2-11)18-9-13(17)15-6-5-10(7-15)8-16/h1-4,10,16H,5-9H2
InChIKeyAGSRDNXRBBQXEU-UHFFFAOYSA-N
XLogP1.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 62371146) is 2-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone is O=C(CSc1ccc(F)cc1)N1CCC(CO)C1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is AGSRDNXRBBQXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2S/c14-11-1-3-12(4-2-11)18-9-13(17)15-6-5-10(7-15)8-16/h1-4,10,16H,5-9H2.
What are the key properties of 2-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
2-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 269.34 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 62371146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).