3-(2-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one

C13H16FNO2S — CID 62918300

IUPAC3-(2-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
SMILESO=C(CCSc1ccccc1F)N1CCC(O)C1
InChIInChI=1S/C13H16FNO2S/c14-11-3-1-2-4-12(11)18-8-6-13(17)15-7-5-10(16)9-15/h1-4,10,16H,5-9H2
InChIKeyYJMGTWVINMVTKV-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.90
Rot. Bonds4

About 3-(2-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one

3-(2-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one (PubChem CID 62918300) has the molecular formula C13H16FNO2S and a molecular weight of 269.34 g/mol. Its IUPAC name is 3-(2-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
PubChem CID62918300
Molecular FormulaC13H16FNO2S
Molecular Weight269.34 g/mol
Exact Mass269.09
IUPAC Name3-(2-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
SMILESO=C(CCSc1ccccc1F)N1CCC(O)C1
InChIInChI=1S/C13H16FNO2S/c14-11-3-1-2-4-12(11)18-8-6-13(17)15-7-5-10(16)9-15/h1-4,10,16H,5-9H2
InChIKeyYJMGTWVINMVTKV-UHFFFAOYSA-N
XLogP1.90
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 ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-fluorophenyl)sulfanyl-1-(3-hydroxyazetidin-1-yl)propan-1-one
CID 55179362
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one
CID 119411466
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119411465
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one
CID 166203322
2-[1-[3-(2-fluorophenyl)sulfanylpropanoyl]azetidin-3-yl]acetic acid
CID 64605784
N-(2-aminoethyl)-1-[3-(2-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxamide
CID 119480930
1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-phenylsulfanylbutan-1-one
CID 79029544
(3S,4S)-1-[3-(2-fluorophenyl)sulfanylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950667
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-fluorophenyl)sulfanylethanone
CID 106671689
4-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-phenylbutan-1-one
CID 107217247
4-amino-1-(3-hydroxypyrrolidin-1-yl)-4-phenylbutan-1-one
CID 63323919
1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,5-difluorophenyl)sulfanylpropan-1-one
CID 99632440

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one?
The IUPAC name of 3-(2-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one (CID 62918300) is 3-(2-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(2-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 3-(2-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one is O=C(CCSc1ccccc1F)N1CCC(O)C1.
What is the InChIKey of 3-(2-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one?
The InChIKey is YJMGTWVINMVTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2S/c14-11-3-1-2-4-12(11)18-8-6-13(17)15-7-5-10(16)9-15/h1-4,10,16H,5-9H2.
What are the key properties of 3-(2-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one?
3-(2-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one has a molecular weight of 269.34 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 62918300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).