(3R,4S)-1-[2-(2-fluorophenyl)sulfanylethyl]pyrrolidine-3,4-diol

C12H16FNO2S — CID 79420540

IUPAC(3R,4S)-1-[2-(2-fluorophenyl)sulfanylethyl]pyrrolidine-3,4-diol
SMILESO[C@@H]1CN(CCSc2ccccc2F)C[C@@H]1O
InChIInChI=1S/C12H16FNO2S/c13-9-3-1-2-4-12(9)17-6-5-14-7-10(15)11(16)8-14/h1-4,10-11,15-16H,5-8H2/t10-,11+
InChIKeyRFLABGRUTHEYPP-PHIMTYICSA-N
MW257.33 g/mol
LogP0.96
Rot. Bonds4

About (3R,4S)-1-[2-(2-fluorophenyl)sulfanylethyl]pyrrolidine-3,4-diol

(3R,4S)-1-[2-(2-fluorophenyl)sulfanylethyl]pyrrolidine-3,4-diol (PubChem CID 79420540) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is (3R,4S)-1-[2-(2-fluorophenyl)sulfanylethyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3R,4S)-1-[2-(2-fluorophenyl)sulfanylethyl]pyrrolidine-3,4-diol
PubChem CID79420540
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC Name(3R,4S)-1-[2-(2-fluorophenyl)sulfanylethyl]pyrrolidine-3,4-diol
SMILESO[C@@H]1CN(CCSc2ccccc2F)C[C@@H]1O
InChIInChI=1S/C12H16FNO2S/c13-9-3-1-2-4-12(9)17-6-5-14-7-10(15)11(16)8-14/h1-4,10-11,15-16H,5-8H2/t10-,11+
InChIKeyRFLABGRUTHEYPP-PHIMTYICSA-N
XLogP0.96
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4aS,7aS)-6-[2-(2-fluorophenyl)sulfanylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682732
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-fluorophenyl)sulfanylethanone
CID 106671689
3-(2-fluorophenyl)sulfanyl-1-(3-hydroxyazetidin-1-yl)propan-1-one
CID 55179362
1-[2-(2-fluorophenyl)sulfanylethyl]-4-(pyridin-2-ylmethyl)piperazine
CID 134055256
[4-[2-(2-fluorophenyl)sulfanylethyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 78848999
3-(2-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62918300
1-[2-(2-fluorophenyl)sulfanylethyl]-4-methylpiperidine-2-carboxylic acid
CID 114426310
N-(4-fluorophenyl)-2-[4-[2-(2-fluorophenyl)sulfanylethyl]piperazin-1-yl]acetamide
CID 8719281
1-[2-(2-fluorophenyl)sulfanylethyl]piperidine-2-carboxylic acid
CID 43441149
2-(2-fluorophenyl)sulfanylacetic acid
CID 2740386
N-(3-fluorophenyl)-2-[4-[2-(2-fluorophenyl)sulfanylethyl]piperazin-1-yl]acetamide
CID 8711213
2-[1-[3-(2-fluorophenyl)sulfanylpropanoyl]azetidin-3-yl]acetic acid
CID 64605784

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[2-(2-fluorophenyl)sulfanylethyl]pyrrolidine-3,4-diol?
The IUPAC name of (3R,4S)-1-[2-(2-fluorophenyl)sulfanylethyl]pyrrolidine-3,4-diol (CID 79420540) is (3R,4S)-1-[2-(2-fluorophenyl)sulfanylethyl]pyrrolidine-3,4-diol.
What is the SMILES notation for (3R,4S)-1-[2-(2-fluorophenyl)sulfanylethyl]pyrrolidine-3,4-diol?
The canonical SMILES for (3R,4S)-1-[2-(2-fluorophenyl)sulfanylethyl]pyrrolidine-3,4-diol is O[C@@H]1CN(CCSc2ccccc2F)C[C@@H]1O.
What is the InChIKey of (3R,4S)-1-[2-(2-fluorophenyl)sulfanylethyl]pyrrolidine-3,4-diol?
The InChIKey is RFLABGRUTHEYPP-PHIMTYICSA-N. The full InChI is InChI=1S/C12H16FNO2S/c13-9-3-1-2-4-12(9)17-6-5-14-7-10(15)11(16)8-14/h1-4,10-11,15-16H,5-8H2/t10-,11+.
What are the key properties of (3R,4S)-1-[2-(2-fluorophenyl)sulfanylethyl]pyrrolidine-3,4-diol?
(3R,4S)-1-[2-(2-fluorophenyl)sulfanylethyl]pyrrolidine-3,4-diol has a molecular weight of 257.33 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[2-(2-fluorophenyl)sulfanylethyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 79420540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).