2-(2,5-difluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone

C18H17F2NO2S — CID 111561703

IUPAC2-(2,5-difluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone
SMILESO=C(C(Sc1cc(F)ccc1F)c1ccccc1)N1CC[C@@H](O)C1
InChIInChI=1S/C18H17F2NO2S/c19-13-6-7-15(20)16(10-13)24-17(12-4-2-1-3-5-12)18(23)21-9-8-14(22)11-21/h1-7,10,14,17,22H,8-9,11H2/t14-,17?/m1/s1
InChIKeyNTHIOZGXPHVMPK-XPCCGILXSA-N
MW349.40 g/mol
LogP3.39
Rot. Bonds4

About 2-(2,5-difluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone

2-(2,5-difluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone (PubChem CID 111561703) has the molecular formula C18H17F2NO2S and a molecular weight of 349.40 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone
PubChem CID111561703
Molecular FormulaC18H17F2NO2S
Molecular Weight349.40 g/mol
Exact Mass349.09
IUPAC Name2-(2,5-difluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone
SMILESO=C(C(Sc1cc(F)ccc1F)c1ccccc1)N1CC[C@@H](O)C1
InChIInChI=1S/C18H17F2NO2S/c19-13-6-7-15(20)16(10-13)24-17(12-4-2-1-3-5-12)18(23)21-9-8-14(22)11-21/h1-7,10,14,17,22H,8-9,11H2/t14-,17?/m1/s1
InChIKeyNTHIOZGXPHVMPK-XPCCGILXSA-N
XLogP3.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-5-hydroxy-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one
CID 24789395
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CID 44458640
1-[(2R)-4-acetyl-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 44310500
1-[(2S)-4-acetyl-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 44310513
1-[(2R)-4-acetyl-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 44310528
1-[(2S)-4-acetyl-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 44310529
3-(3-fluorophenyl)-N-(2-hydroxyethyl)-N-[4-(methylthio)benzyl]propanamide
CID 46993965
1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2,2-diphenylethanone
CID 164638212
2-Phenyl-2-phenylsulfanyl-1-pyrrolidin-1-ylethanone
CID 2862609
(4S,5R)-1-benzyl-4-hydroxy-5-phenylsulfanylpyrrolidin-2-one
CID 11822682
(4S,5R)-1-benzyl-5-[dimethylidene(phenyl)-lambda6-sulfanyl]-4-hydroxypyrrolidin-2-one
CID 134864004
1-[3-Hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-phenyl-2-phenylsulfanylethanone
CID 60343414

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of 2-(2,5-difluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone (CID 111561703) is 2-(2,5-difluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 2-(2,5-difluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for 2-(2,5-difluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone is O=C(C(Sc1cc(F)ccc1F)c1ccccc1)N1CC[C@@H](O)C1.
What is the InChIKey of 2-(2,5-difluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is NTHIOZGXPHVMPK-XPCCGILXSA-N. The full InChI is InChI=1S/C18H17F2NO2S/c19-13-6-7-15(20)16(10-13)24-17(12-4-2-1-3-5-12)18(23)21-9-8-14(22)11-21/h1-7,10,14,17,22H,8-9,11H2/t14-,17?/m1/s1.
What are the key properties of 2-(2,5-difluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone?
2-(2,5-difluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 349.40 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 111561703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).