2-(4-fluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone

C18H18FNO2S — CID 111561702

IUPAC2-(4-fluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone
SMILESO=C(C(Sc1ccc(F)cc1)c1ccccc1)N1CC[C@@H](O)C1
InChIInChI=1S/C18H18FNO2S/c19-14-6-8-16(9-7-14)23-17(13-4-2-1-3-5-13)18(22)20-11-10-15(21)12-20/h1-9,15,17,21H,10-12H2/t15-,17?/m1/s1
InChIKeySYWDOJGVRXVVBC-LDCVWXEPSA-N
MW331.41 g/mol
LogP3.25
Rot. Bonds4

About 2-(4-fluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone

2-(4-fluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone (PubChem CID 111561702) has the molecular formula C18H18FNO2S and a molecular weight of 331.41 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone
PubChem CID111561702
Molecular FormulaC18H18FNO2S
Molecular Weight331.41 g/mol
Exact Mass331.10
IUPAC Name2-(4-fluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone
SMILESO=C(C(Sc1ccc(F)cc1)c1ccccc1)N1CC[C@@H](O)C1
InChIInChI=1S/C18H18FNO2S/c19-14-6-8-16(9-7-14)23-17(13-4-2-1-3-5-13)18(22)20-11-10-15(21)12-20/h1-9,15,17,21H,10-12H2/t15-,17?/m1/s1
InChIKeySYWDOJGVRXVVBC-LDCVWXEPSA-N
XLogP3.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1-[4-Acetyl-2-((S)-3-hydroxy-pyrrolidin-1-ylmethyl)-piperazin-1-yl]-2-(4-methylsulfanyl-phenyl)-ethanone
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1-[(2R)-4-acetyl-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
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1-[(2S)-4-acetyl-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
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1-[(2R)-4-acetyl-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
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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
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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone (CID 111561702) is 2-(4-fluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone is O=C(C(Sc1ccc(F)cc1)c1ccccc1)N1CC[C@@H](O)C1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is SYWDOJGVRXVVBC-LDCVWXEPSA-N. The full InChI is InChI=1S/C18H18FNO2S/c19-14-6-8-16(9-7-14)23-17(13-4-2-1-3-5-13)18(22)20-11-10-15(21)12-20/h1-9,15,17,21H,10-12H2/t15-,17?/m1/s1.
What are the key properties of 2-(4-fluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone?
2-(4-fluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 331.41 g/mol, XLogP of 3.25, 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-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 111561702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).