(3S)-3-benzylsulfanyl-3-[(3-fluorophenyl)methyl]-1-benzofuran-2-one

C22H17FO2S — CID 122210436

IUPAC(3S)-3-benzylsulfanyl-3-[(3-fluorophenyl)methyl]-1-benzofuran-2-one
SMILESO=C1Oc2ccccc2[C@]1(Cc1cccc(F)c1)SCc1ccccc1
InChIInChI=1S/C22H17FO2S/c23-18-10-6-9-17(13-18)14-22(26-15-16-7-2-1-3-8-16)19-11-4-5-12-20(19)25-21(22)24/h1-13H,14-15H2/t22-/m0/s1
InChIKeyCWHLWJIPUBRRBQ-QFIPXVFZSA-N
MW364.44 g/mol
LogP5.12
Rot. Bonds5

About (3S)-3-benzylsulfanyl-3-[(3-fluorophenyl)methyl]-1-benzofuran-2-one

(3S)-3-benzylsulfanyl-3-[(3-fluorophenyl)methyl]-1-benzofuran-2-one (PubChem CID 122210436) has the molecular formula C22H17FO2S and a molecular weight of 364.44 g/mol. Its IUPAC name is (3S)-3-benzylsulfanyl-3-[(3-fluorophenyl)methyl]-1-benzofuran-2-one.

Molecular Properties

Compound Name(3S)-3-benzylsulfanyl-3-[(3-fluorophenyl)methyl]-1-benzofuran-2-one
PubChem CID122210436
Molecular FormulaC22H17FO2S
Molecular Weight364.44 g/mol
Exact Mass364.09
IUPAC Name(3S)-3-benzylsulfanyl-3-[(3-fluorophenyl)methyl]-1-benzofuran-2-one
SMILESO=C1Oc2ccccc2[C@]1(Cc1cccc(F)c1)SCc1ccccc1
InChIInChI=1S/C22H17FO2S/c23-18-10-6-9-17(13-18)14-22(26-15-16-7-2-1-3-8-16)19-11-4-5-12-20(19)25-21(22)24/h1-13H,14-15H2/t22-/m0/s1
InChIKeyCWHLWJIPUBRRBQ-QFIPXVFZSA-N
XLogP5.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.44
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-3-benzylsulfanyl-3-[(3-fluorophenyl)methyl]-1-benzofuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzylsulfanyl-3-[(3-fluorophenyl)methyl]-1-benzofuran-2-one?
The IUPAC name of (3S)-3-benzylsulfanyl-3-[(3-fluorophenyl)methyl]-1-benzofuran-2-one (CID 122210436) is (3S)-3-benzylsulfanyl-3-[(3-fluorophenyl)methyl]-1-benzofuran-2-one.
What is the SMILES notation for (3S)-3-benzylsulfanyl-3-[(3-fluorophenyl)methyl]-1-benzofuran-2-one?
The canonical SMILES for (3S)-3-benzylsulfanyl-3-[(3-fluorophenyl)methyl]-1-benzofuran-2-one is O=C1Oc2ccccc2[C@]1(Cc1cccc(F)c1)SCc1ccccc1.
What is the InChIKey of (3S)-3-benzylsulfanyl-3-[(3-fluorophenyl)methyl]-1-benzofuran-2-one?
The InChIKey is CWHLWJIPUBRRBQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H17FO2S/c23-18-10-6-9-17(13-18)14-22(26-15-16-7-2-1-3-8-16)19-11-4-5-12-20(19)25-21(22)24/h1-13H,14-15H2/t22-/m0/s1.
What are the key properties of (3S)-3-benzylsulfanyl-3-[(3-fluorophenyl)methyl]-1-benzofuran-2-one?
(3S)-3-benzylsulfanyl-3-[(3-fluorophenyl)methyl]-1-benzofuran-2-one has a molecular weight of 364.44 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzylsulfanyl-3-[(3-fluorophenyl)methyl]-1-benzofuran-2-one is sourced from PubChem (CID 122210436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).