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

C14H16FNO2S — CID 137492035

IUPAC(2S)-3-[(4-fluorophenyl)methoxy]-2-(2-methylsulfanylethyl)-1,2-dihydropyrrol-5-one
SMILESCSCC[C@@H]1NC(=O)C=C1OCc1ccc(F)cc1
InChIInChI=1S/C14H16FNO2S/c1-19-7-6-12-13(8-14(17)16-12)18-9-10-2-4-11(15)5-3-10/h2-5,8,12H,6-7,9H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeyKIRPENQPEJQBSX-LBPRGKRZSA-N
MW281.35 g/mol
LogP2.48
Rot. Bonds6

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

(2S)-3-[(4-fluorophenyl)methoxy]-2-(2-methylsulfanylethyl)-1,2-dihydropyrrol-5-one (PubChem CID 137492035) has the molecular formula C14H16FNO2S and a molecular weight of 281.35 g/mol. Its IUPAC name is (2S)-3-[(4-fluorophenyl)methoxy]-2-(2-methylsulfanylethyl)-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-[(4-fluorophenyl)methoxy]-2-(2-methylsulfanylethyl)-1,2-dihydropyrrol-5-one
PubChem CID137492035
Molecular FormulaC14H16FNO2S
Molecular Weight281.35 g/mol
Exact Mass281.09
IUPAC Name(2S)-3-[(4-fluorophenyl)methoxy]-2-(2-methylsulfanylethyl)-1,2-dihydropyrrol-5-one
SMILESCSCC[C@@H]1NC(=O)C=C1OCc1ccc(F)cc1
InChIInChI=1S/C14H16FNO2S/c1-19-7-6-12-13(8-14(17)16-12)18-9-10-2-4-11(15)5-3-10/h2-5,8,12H,6-7,9H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeyKIRPENQPEJQBSX-LBPRGKRZSA-N
XLogP2.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(4-fluorophenyl)methoxy]-2-(2-methylsulfanylethyl)-1,2-dihydropyrrol-5-one?
The IUPAC name of (2S)-3-[(4-fluorophenyl)methoxy]-2-(2-methylsulfanylethyl)-1,2-dihydropyrrol-5-one (CID 137492035) is (2S)-3-[(4-fluorophenyl)methoxy]-2-(2-methylsulfanylethyl)-1,2-dihydropyrrol-5-one.
What is the SMILES notation for (2S)-3-[(4-fluorophenyl)methoxy]-2-(2-methylsulfanylethyl)-1,2-dihydropyrrol-5-one?
The canonical SMILES for (2S)-3-[(4-fluorophenyl)methoxy]-2-(2-methylsulfanylethyl)-1,2-dihydropyrrol-5-one is CSCC[C@@H]1NC(=O)C=C1OCc1ccc(F)cc1.
What is the InChIKey of (2S)-3-[(4-fluorophenyl)methoxy]-2-(2-methylsulfanylethyl)-1,2-dihydropyrrol-5-one?
The InChIKey is KIRPENQPEJQBSX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16FNO2S/c1-19-7-6-12-13(8-14(17)16-12)18-9-10-2-4-11(15)5-3-10/h2-5,8,12H,6-7,9H2,1H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-3-[(4-fluorophenyl)methoxy]-2-(2-methylsulfanylethyl)-1,2-dihydropyrrol-5-one?
(2S)-3-[(4-fluorophenyl)methoxy]-2-(2-methylsulfanylethyl)-1,2-dihydropyrrol-5-one has a molecular weight of 281.35 g/mol, XLogP of 2.48, 6 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-(2-methylsulfanylethyl)-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 137492035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).