3-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

C14H18FNO2S — CID 62372547

IUPAC3-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCSc1ccc(F)cc1)N1CCC(CO)C1
InChIInChI=1S/C14H18FNO2S/c15-12-1-3-13(4-2-12)19-8-6-14(18)16-7-5-11(9-16)10-17/h1-4,11,17H,5-10H2
InChIKeyQWYYBXWLVRECLJ-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.15
Rot. Bonds5

About 3-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

3-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 62372547) has the molecular formula C14H18FNO2S and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID62372547
Molecular FormulaC14H18FNO2S
Molecular Weight283.37 g/mol
Exact Mass283.10
IUPAC Name3-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCSc1ccc(F)cc1)N1CCC(CO)C1
InChIInChI=1S/C14H18FNO2S/c15-12-1-3-13(4-2-12)19-8-6-14(18)16-7-5-11(9-16)10-17/h1-4,11,17H,5-10H2
InChIKeyQWYYBXWLVRECLJ-UHFFFAOYSA-N
XLogP2.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 54878308
3-(4-fluorophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 62370418
3-(4-fluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119397977
(3R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 81126736
3-(3,4-difluorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 115775027
3-(4-fluorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119492388
N-[3-(4-fluorophenyl)sulfanylpropyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110894864
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride
CID 119483336
ethyl 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate
CID 102603469
1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 129367706
1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,5-difluorophenyl)sulfanylpropan-1-one
CID 99632440
1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-phenylsulfanylpropan-1-one
CID 62357288

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (CID 62372547) is 3-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is O=C(CCSc1ccc(F)cc1)N1CCC(CO)C1.
What is the InChIKey of 3-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is QWYYBXWLVRECLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2S/c15-12-1-3-13(4-2-12)19-8-6-14(18)16-7-5-11(9-16)10-17/h1-4,11,17H,5-10H2.
What are the key properties of 3-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
3-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 283.37 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 62372547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).