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

C13H14FNO2S — CID 163694354

IUPAC(2S)-3-[(4-fluorophenyl)methoxy]-2-(2-sulfanylethyl)-1,2-dihydropyrrol-5-one
SMILESO=C1C=C(OCc2ccc(F)cc2)[C@H](CCS)N1
InChIInChI=1S/C13H14FNO2S/c14-10-3-1-9(2-4-10)8-17-12-7-13(16)15-11(12)5-6-18/h1-4,7,11,18H,5-6,8H2,(H,15,16)/t11-/m0/s1
InChIKeyJVQLODUFFXVWRK-NSHDSACASA-N
MW267.32 g/mol
LogP2.04
Rot. Bonds5

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

(2S)-3-[(4-fluorophenyl)methoxy]-2-(2-sulfanylethyl)-1,2-dihydropyrrol-5-one (PubChem CID 163694354) has the molecular formula C13H14FNO2S and a molecular weight of 267.32 g/mol. Its IUPAC name is (2S)-3-[(4-fluorophenyl)methoxy]-2-(2-sulfanylethyl)-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-[(4-fluorophenyl)methoxy]-2-(2-sulfanylethyl)-1,2-dihydropyrrol-5-one
PubChem CID163694354
Molecular FormulaC13H14FNO2S
Molecular Weight267.32 g/mol
Exact Mass267.07
IUPAC Name(2S)-3-[(4-fluorophenyl)methoxy]-2-(2-sulfanylethyl)-1,2-dihydropyrrol-5-one
SMILESO=C1C=C(OCc2ccc(F)cc2)[C@H](CCS)N1
InChIInChI=1S/C13H14FNO2S/c14-10-3-1-9(2-4-10)8-17-12-7-13(16)15-11(12)5-6-18/h1-4,7,11,18H,5-6,8H2,(H,15,16)/t11-/m0/s1
InChIKeyJVQLODUFFXVWRK-NSHDSACASA-N
XLogP2.04
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(4-fluorophenyl)methoxy]-2-(2-sulfanylethyl)-1,2-dihydropyrrol-5-one?
The IUPAC name of (2S)-3-[(4-fluorophenyl)methoxy]-2-(2-sulfanylethyl)-1,2-dihydropyrrol-5-one (CID 163694354) is (2S)-3-[(4-fluorophenyl)methoxy]-2-(2-sulfanylethyl)-1,2-dihydropyrrol-5-one.
What is the SMILES notation for (2S)-3-[(4-fluorophenyl)methoxy]-2-(2-sulfanylethyl)-1,2-dihydropyrrol-5-one?
The canonical SMILES for (2S)-3-[(4-fluorophenyl)methoxy]-2-(2-sulfanylethyl)-1,2-dihydropyrrol-5-one is O=C1C=C(OCc2ccc(F)cc2)[C@H](CCS)N1.
What is the InChIKey of (2S)-3-[(4-fluorophenyl)methoxy]-2-(2-sulfanylethyl)-1,2-dihydropyrrol-5-one?
The InChIKey is JVQLODUFFXVWRK-NSHDSACASA-N. The full InChI is InChI=1S/C13H14FNO2S/c14-10-3-1-9(2-4-10)8-17-12-7-13(16)15-11(12)5-6-18/h1-4,7,11,18H,5-6,8H2,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-3-[(4-fluorophenyl)methoxy]-2-(2-sulfanylethyl)-1,2-dihydropyrrol-5-one?
(2S)-3-[(4-fluorophenyl)methoxy]-2-(2-sulfanylethyl)-1,2-dihydropyrrol-5-one has a molecular weight of 267.32 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(4-fluorophenyl)methoxy]-2-(2-sulfanylethyl)-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 163694354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).