3-[(4-fluorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]-1-methylpyrrolidin-2-one

C19H20FNO2S — CID 19595601

IUPAC3-[(4-fluorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]-1-methylpyrrolidin-2-one
SMILESCSc1ccc(C(O)(c2ccc(F)cc2)C2CCN(C)C2=O)cc1
InChIInChI=1S/C19H20FNO2S/c1-21-12-11-17(18(21)22)19(23,13-3-7-15(20)8-4-13)14-5-9-16(24-2)10-6-14/h3-10,17,23H,11-12H2,1-2H3
InChIKeyANJHYZSPANJPSQ-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.26
Rot. Bonds4

About 3-[(4-fluorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]-1-methylpyrrolidin-2-one

3-[(4-fluorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]-1-methylpyrrolidin-2-one (PubChem CID 19595601) has the molecular formula C19H20FNO2S and a molecular weight of 345.44 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]-1-methylpyrrolidin-2-one
PubChem CID19595601
Molecular FormulaC19H20FNO2S
Molecular Weight345.44 g/mol
Exact Mass345.12
IUPAC Name3-[(4-fluorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]-1-methylpyrrolidin-2-one
SMILESCSc1ccc(C(O)(c2ccc(F)cc2)C2CCN(C)C2=O)cc1
InChIInChI=1S/C19H20FNO2S/c1-21-12-11-17(18(21)22)19(23,13-3-7-15(20)8-4-13)14-5-9-16(24-2)10-6-14/h3-10,17,23H,11-12H2,1-2H3
InChIKeyANJHYZSPANJPSQ-UHFFFAOYSA-N
XLogP3.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[(4-fluorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]-1-methylpyrrolidin-2-one (CID 19595601) is 3-[(4-fluorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[(4-fluorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[(4-fluorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]-1-methylpyrrolidin-2-one is CSc1ccc(C(O)(c2ccc(F)cc2)C2CCN(C)C2=O)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]-1-methylpyrrolidin-2-one?
The InChIKey is ANJHYZSPANJPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO2S/c1-21-12-11-17(18(21)22)19(23,13-3-7-15(20)8-4-13)14-5-9-16(24-2)10-6-14/h3-10,17,23H,11-12H2,1-2H3.
What are the key properties of 3-[(4-fluorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]-1-methylpyrrolidin-2-one?
3-[(4-fluorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]-1-methylpyrrolidin-2-one has a molecular weight of 345.44 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 19595601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).