2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone

C15H20FNO2S — CID 115775253

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSCc1ccc(F)cc1)N1CCC(CCO)C1
InChIInChI=1S/C15H20FNO2S/c16-14-3-1-13(2-4-14)10-20-11-15(19)17-7-5-12(9-17)6-8-18/h1-4,12,18H,5-11H2
InChIKeyBQQGHJNVGWSLNL-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.29
Rot. Bonds6

About 2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone

2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone (PubChem CID 115775253) has the molecular formula C15H20FNO2S and a molecular weight of 297.39 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
PubChem CID115775253
Molecular FormulaC15H20FNO2S
Molecular Weight297.39 g/mol
Exact Mass297.12
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSCc1ccc(F)cc1)N1CCC(CCO)C1
InChIInChI=1S/C15H20FNO2S/c16-14-3-1-13(2-4-14)10-20-11-15(19)17-7-5-12(9-17)6-8-18/h1-4,12,18H,5-11H2
InChIKeyBQQGHJNVGWSLNL-UHFFFAOYSA-N
XLogP2.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62356079
2-[(3-chlorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115775312
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
CID 119485442
2-(dimethylamino)-1-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]ethanone
CID 95549011
2-(4-fluorophenoxy)-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62371982
2-(4-chlorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115775210
1-(3-aminopyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 62069201
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 115746612
2-amino-1-[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]ethanone;hydrochloride
CID 154892363
2-(2,3-dihydro-1H-inden-5-yl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115775126
2-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727317
(3-fluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746310

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone (CID 115775253) is 2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone is O=C(CSCc1ccc(F)cc1)N1CCC(CCO)C1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is BQQGHJNVGWSLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2S/c16-14-3-1-13(2-4-14)10-20-11-15(19)17-7-5-12(9-17)6-8-18/h1-4,12,18H,5-11H2.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone?
2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 297.39 g/mol, XLogP of 2.29, 6 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-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 115775253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).