2-[(4-fluorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C14H18FNO2S — CID 61408857

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSCc1ccc(F)cc1)N1CCCC1CO
InChIInChI=1S/C14H18FNO2S/c15-12-5-3-11(4-6-12)9-19-10-14(18)16-7-1-2-13(16)8-17/h3-6,13,17H,1-2,7-10H2
InChIKeyLPXRHMWDNZJXKJ-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.04
Rot. Bonds5

About 2-[(4-fluorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

2-[(4-fluorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 61408857) has the molecular formula C14H18FNO2S and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID61408857
Molecular FormulaC14H18FNO2S
Molecular Weight283.37 g/mol
Exact Mass283.10
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSCc1ccc(F)cc1)N1CCCC1CO
InChIInChI=1S/C14H18FNO2S/c15-12-5-3-11(4-6-12)9-19-10-14(18)16-7-1-2-13(16)8-17/h3-6,13,17H,1-2,7-10H2
InChIKeyLPXRHMWDNZJXKJ-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 9549771
(2S)-1-(3-benzylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 53215796
(2R)-1-(3-benzylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 177641860
(E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 13430536
2-(3-Fluorophenyl)-3-(2-hydroxyethyl)-1,3-thiazolidin-4-one
CID 24711921
2-(2,4-Difluorophenyl)-3-(2-hydroxyethyl)-1,3-thiazolidin-4-one
CID 24712042
2-(3-Fluorophenyl)-3-(2-hydroxyethyl)-5-methyl-1,3-thiazolidin-4-one
CID 24712050
1-[2-(Hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 61410647
(2S)-1-[(2S)-3-(4-fluorobenzenecarbothioyl)sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 12945211
N-[(4-fluorophenyl)methyl]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-sulfanylpropanamide
CID 56619078
2-(3-Phenylpropyl)-3-(8,8,8-trifluoro-3-hydroxyoctyl)-1,3-thiazolidin-4-one
CID 57206722
(2S)-1-[3-(4-fluorobenzenecarbothioyl)sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 88753550

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 61408857) is 2-[(4-fluorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is O=C(CSCc1ccc(F)cc1)N1CCCC1CO.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is LPXRHMWDNZJXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2S/c15-12-5-3-11(4-6-12)9-19-10-14(18)16-7-1-2-13(16)8-17/h3-6,13,17H,1-2,7-10H2.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
2-[(4-fluorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 283.37 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 61408857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).