(2S)-3-[(4-fluorophenyl)methoxy]-2-(3-methylsulfanylpropyl)-1,2-dihydropyrrol-5-one

C15H18FNO2S — CID 167017854

IUPAC(2S)-3-[(4-fluorophenyl)methoxy]-2-(3-methylsulfanylpropyl)-1,2-dihydropyrrol-5-one
SMILESCSCCC[C@@H]1NC(=O)C=C1OCc1ccc(F)cc1
InChIInChI=1S/C15H18FNO2S/c1-20-8-2-3-13-14(9-15(18)17-13)19-10-11-4-6-12(16)7-5-11/h4-7,9,13H,2-3,8,10H2,1H3,(H,17,18)/t13-/m0/s1
InChIKeyPKMLTOIALYTGTC-ZDUSSCGKSA-N
MW295.38 g/mol
LogP2.87
Rot. Bonds7

About (2S)-3-[(4-fluorophenyl)methoxy]-2-(3-methylsulfanylpropyl)-1,2-dihydropyrrol-5-one

(2S)-3-[(4-fluorophenyl)methoxy]-2-(3-methylsulfanylpropyl)-1,2-dihydropyrrol-5-one (PubChem CID 167017854) has the molecular formula C15H18FNO2S and a molecular weight of 295.38 g/mol. Its IUPAC name is (2S)-3-[(4-fluorophenyl)methoxy]-2-(3-methylsulfanylpropyl)-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-[(4-fluorophenyl)methoxy]-2-(3-methylsulfanylpropyl)-1,2-dihydropyrrol-5-one
PubChem CID167017854
Molecular FormulaC15H18FNO2S
Molecular Weight295.38 g/mol
Exact Mass295.10
IUPAC Name(2S)-3-[(4-fluorophenyl)methoxy]-2-(3-methylsulfanylpropyl)-1,2-dihydropyrrol-5-one
SMILESCSCCC[C@@H]1NC(=O)C=C1OCc1ccc(F)cc1
InChIInChI=1S/C15H18FNO2S/c1-20-8-2-3-13-14(9-15(18)17-13)19-10-11-4-6-12(16)7-5-11/h4-7,9,13H,2-3,8,10H2,1H3,(H,17,18)/t13-/m0/s1
InChIKeyPKMLTOIALYTGTC-ZDUSSCGKSA-N
XLogP2.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-Benzyloxy-3-pyrrolin-2-one
CID 2724741
2-(cyclopentylthio)-N-(2-(2-fluorophenyl)-2-methoxypropyl)acetamide
CID 71810615
N-[(R)-2-(m-fluorophenyl)-2-methoxyethyl](benzylthio)acetamide
CID 97553399
N~3~-ethyl-2-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide
CID 53015444
6-phenyl-N-propan-2-yl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 53015447
(2R)-2-(2-methylpropyl)-3-phenylmethoxy-1,2-dihydropyrrol-5-one
CID 15948210
(2S)-3-phenylmethoxy-2-propan-2-yl-1,2-dihydropyrrol-5-one
CID 101570283
N-cyclopentyl-5-((4-fluorobenzyl)oxy)-4-oxo-4H-pyran-2-carboxamide
CID 42227187
N-[2-[(3-fluorophenyl)methoxy]butyl]propanamide
CID 122551342
2-methyl-N-(4-methyl-2-phenylmethoxypent-1-en-3-yl)-4-(trifluoromethoxy)penta-2,4-dienamide
CID 123749466
(2S)-3-[(4-fluorophenyl)methoxy]-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one
CID 137491990
3-[(4-Fluorophenyl)methoxy]-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one
CID 137491991

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(4-fluorophenyl)methoxy]-2-(3-methylsulfanylpropyl)-1,2-dihydropyrrol-5-one?
The IUPAC name of (2S)-3-[(4-fluorophenyl)methoxy]-2-(3-methylsulfanylpropyl)-1,2-dihydropyrrol-5-one (CID 167017854) is (2S)-3-[(4-fluorophenyl)methoxy]-2-(3-methylsulfanylpropyl)-1,2-dihydropyrrol-5-one.
What is the SMILES notation for (2S)-3-[(4-fluorophenyl)methoxy]-2-(3-methylsulfanylpropyl)-1,2-dihydropyrrol-5-one?
The canonical SMILES for (2S)-3-[(4-fluorophenyl)methoxy]-2-(3-methylsulfanylpropyl)-1,2-dihydropyrrol-5-one is CSCCC[C@@H]1NC(=O)C=C1OCc1ccc(F)cc1.
What is the InChIKey of (2S)-3-[(4-fluorophenyl)methoxy]-2-(3-methylsulfanylpropyl)-1,2-dihydropyrrol-5-one?
The InChIKey is PKMLTOIALYTGTC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18FNO2S/c1-20-8-2-3-13-14(9-15(18)17-13)19-10-11-4-6-12(16)7-5-11/h4-7,9,13H,2-3,8,10H2,1H3,(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-3-[(4-fluorophenyl)methoxy]-2-(3-methylsulfanylpropyl)-1,2-dihydropyrrol-5-one?
(2S)-3-[(4-fluorophenyl)methoxy]-2-(3-methylsulfanylpropyl)-1,2-dihydropyrrol-5-one has a molecular weight of 295.38 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(4-fluorophenyl)methoxy]-2-(3-methylsulfanylpropyl)-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 167017854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).