3-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one

C13H15F2NO2S — CID 55130568

IUPAC3-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
SMILESO=C(CCSc1ccc(F)c(F)c1)N1CCC(O)C1
InChIInChI=1S/C13H15F2NO2S/c14-11-2-1-10(7-12(11)15)19-6-4-13(18)16-5-3-9(17)8-16/h1-2,7,9,17H,3-6,8H2
InChIKeyKFNGDPCUERWIEY-UHFFFAOYSA-N
MW287.33 g/mol
LogP2.04
Rot. Bonds4

About 3-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one

3-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one (PubChem CID 55130568) has the molecular formula C13H15F2NO2S and a molecular weight of 287.33 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
PubChem CID55130568
Molecular FormulaC13H15F2NO2S
Molecular Weight287.33 g/mol
Exact Mass287.08
IUPAC Name3-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
SMILESO=C(CCSc1ccc(F)c(F)c1)N1CCC(O)C1
InChIInChI=1S/C13H15F2NO2S/c14-11-2-1-10(7-12(11)15)19-6-4-13(18)16-5-3-9(17)8-16/h1-2,7,9,17H,3-6,8H2
InChIKeyKFNGDPCUERWIEY-UHFFFAOYSA-N
XLogP2.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(Benzenesulfonyl)-2-hydroxypropyl]pyrrolidin-2-one
CID 2726018
2-(4-Fluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 2200156
1-[2-(2,4-Difluorophenyl)sulfanylethyl]pyrrolidin-2-one
CID 56812382
3-(benzenesulfonyl)-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 164639278
1-[(4-Fluorophenyl)sulfanylmethyl]pyrrolidin-3-ol
CID 68571124
(3R)-1-[(4-fluorophenyl)sulfanylmethyl]pyrrolidin-3-ol
CID 68603034
1-[3-(4-Fluorophenyl)sulfinylpyrrolidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one
CID 134374333
(3R,4S)-4-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol
CID 140507732
(3S,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol
CID 140545345
(3S,4R)-1-ethyl-4-[(4-fluorophenyl)sulfanylmethyl]pyrrolidin-3-ol
CID 145736769
4-Hydroxy-5-(phenylsulfanyl)-1-(pyrrolidin-1-yl)pentan-1-one
CID 129755457
2,2,2-trifluoro-N-(2-hydroxy-3-phenylsulfanylpropyl)acetamide
CID 13777309

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one?
The IUPAC name of 3-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one (CID 55130568) is 3-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 3-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one is O=C(CCSc1ccc(F)c(F)c1)N1CCC(O)C1.
What is the InChIKey of 3-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one?
The InChIKey is KFNGDPCUERWIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2S/c14-11-2-1-10(7-12(11)15)19-6-4-13(18)16-5-3-9(17)8-16/h1-2,7,9,17H,3-6,8H2.
What are the key properties of 3-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one?
3-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one has a molecular weight of 287.33 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 55130568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).