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

C22H17FO2S — CID 122210437

IUPAC(3S)-3-benzylsulfanyl-3-[(2-fluorophenyl)methyl]-1-benzofuran-2-one
SMILESO=C1Oc2ccccc2[C@]1(Cc1ccccc1F)SCc1ccccc1
InChIInChI=1S/C22H17FO2S/c23-19-12-6-4-10-17(19)14-22(26-15-16-8-2-1-3-9-16)18-11-5-7-13-20(18)25-21(22)24/h1-13H,14-15H2/t22-/m0/s1
InChIKeyCSGHWAQVWCJGHM-QFIPXVFZSA-N
MW364.44 g/mol
LogP5.12
Rot. Bonds5

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

(3S)-3-benzylsulfanyl-3-[(2-fluorophenyl)methyl]-1-benzofuran-2-one (PubChem CID 122210437) has the molecular formula C22H17FO2S and a molecular weight of 364.44 g/mol. Its IUPAC name is (3S)-3-benzylsulfanyl-3-[(2-fluorophenyl)methyl]-1-benzofuran-2-one.

Molecular Properties

Compound Name(3S)-3-benzylsulfanyl-3-[(2-fluorophenyl)methyl]-1-benzofuran-2-one
PubChem CID122210437
Molecular FormulaC22H17FO2S
Molecular Weight364.44 g/mol
Exact Mass364.09
IUPAC Name(3S)-3-benzylsulfanyl-3-[(2-fluorophenyl)methyl]-1-benzofuran-2-one
SMILESO=C1Oc2ccccc2[C@]1(Cc1ccccc1F)SCc1ccccc1
InChIInChI=1S/C22H17FO2S/c23-19-12-6-4-10-17(19)14-22(26-15-16-8-2-1-3-9-16)18-11-5-7-13-20(18)25-21(22)24/h1-13H,14-15H2/t22-/m0/s1
InChIKeyCSGHWAQVWCJGHM-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'}

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Related Compounds

3-Phenyl-2-benzofuranone
CID 226652
Phenyl 2-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 137660851
Benzylcumaranone
CID 10977102
3-[(4-fluorophenyl)methyl]-3H-1-benzofuran-2-one
CID 71739147
3-Fluoro-3-[(4-fluorophenyl)methyl]-1-benzofuran-2-one
CID 71739148
3-Benzyl-3-fluoro-1-benzofuran-2-one
CID 102110873
3-Fluoro-3-[(4-methylphenyl)methyl]-1-benzofuran-2-one
CID 102110874
3-Fluoro-3-[(4-methoxyphenyl)methyl]-1-benzofuran-2-one
CID 102110875
3-Fluoro-3-(naphthalen-1-ylmethyl)-1-benzofuran-2-one
CID 102110876
3-Benzyl-3-fluoro-5-methyl-1-benzofuran-2-one
CID 102110884
3-Fluoro-3-phenyl-1-benzofuran-2-one
CID 102110885
(3S)-3-benzylsulfanyl-3-[(3-fluorophenyl)methyl]-1-benzofuran-2-one
CID 122210436

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzylsulfanyl-3-[(2-fluorophenyl)methyl]-1-benzofuran-2-one?
The IUPAC name of (3S)-3-benzylsulfanyl-3-[(2-fluorophenyl)methyl]-1-benzofuran-2-one (CID 122210437) is (3S)-3-benzylsulfanyl-3-[(2-fluorophenyl)methyl]-1-benzofuran-2-one.
What is the SMILES notation for (3S)-3-benzylsulfanyl-3-[(2-fluorophenyl)methyl]-1-benzofuran-2-one?
The canonical SMILES for (3S)-3-benzylsulfanyl-3-[(2-fluorophenyl)methyl]-1-benzofuran-2-one is O=C1Oc2ccccc2[C@]1(Cc1ccccc1F)SCc1ccccc1.
What is the InChIKey of (3S)-3-benzylsulfanyl-3-[(2-fluorophenyl)methyl]-1-benzofuran-2-one?
The InChIKey is CSGHWAQVWCJGHM-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H17FO2S/c23-19-12-6-4-10-17(19)14-22(26-15-16-8-2-1-3-9-16)18-11-5-7-13-20(18)25-21(22)24/h1-13H,14-15H2/t22-/m0/s1.
What are the key properties of (3S)-3-benzylsulfanyl-3-[(2-fluorophenyl)methyl]-1-benzofuran-2-one?
(3S)-3-benzylsulfanyl-3-[(2-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-[(2-fluorophenyl)methyl]-1-benzofuran-2-one is sourced from PubChem (CID 122210437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).