(3S)-3-benzyl-3-benzylsulfanyl-1-benzofuran-2-one

C22H18O2S — CID 162399233

IUPAC(3S)-3-benzyl-3-benzylsulfanyl-1-benzofuran-2-one
SMILESO=C1Oc2ccccc2[C@]1(Cc1ccccc1)SCc1ccccc1
InChIInChI=1S/C22H18O2S/c23-21-22(15-17-9-3-1-4-10-17,19-13-7-8-14-20(19)24-21)25-16-18-11-5-2-6-12-18/h1-14H,15-16H2/t22-/m0/s1
InChIKeyQGWOYJAVGHHCDC-QFIPXVFZSA-N
MW346.45 g/mol
LogP4.98
Rot. Bonds5

About (3S)-3-benzyl-3-benzylsulfanyl-1-benzofuran-2-one

(3S)-3-benzyl-3-benzylsulfanyl-1-benzofuran-2-one (PubChem CID 162399233) has the molecular formula C22H18O2S and a molecular weight of 346.45 g/mol. Its IUPAC name is (3S)-3-benzyl-3-benzylsulfanyl-1-benzofuran-2-one.

Molecular Properties

Compound Name(3S)-3-benzyl-3-benzylsulfanyl-1-benzofuran-2-one
PubChem CID162399233
Molecular FormulaC22H18O2S
Molecular Weight346.45 g/mol
Exact Mass346.10
IUPAC Name(3S)-3-benzyl-3-benzylsulfanyl-1-benzofuran-2-one
SMILESO=C1Oc2ccccc2[C@]1(Cc1ccccc1)SCc1ccccc1
InChIInChI=1S/C22H18O2S/c23-21-22(15-17-9-3-1-4-10-17,19-13-7-8-14-20(19)24-21)25-16-18-11-5-2-6-12-18/h1-14H,15-16H2/t22-/m0/s1
InChIKeyQGWOYJAVGHHCDC-QFIPXVFZSA-N
XLogP4.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-3-benzylsulfanyl-1-benzofuran-2-one?
The IUPAC name of (3S)-3-benzyl-3-benzylsulfanyl-1-benzofuran-2-one (CID 162399233) is (3S)-3-benzyl-3-benzylsulfanyl-1-benzofuran-2-one.
What is the SMILES notation for (3S)-3-benzyl-3-benzylsulfanyl-1-benzofuran-2-one?
The canonical SMILES for (3S)-3-benzyl-3-benzylsulfanyl-1-benzofuran-2-one is O=C1Oc2ccccc2[C@]1(Cc1ccccc1)SCc1ccccc1.
What is the InChIKey of (3S)-3-benzyl-3-benzylsulfanyl-1-benzofuran-2-one?
The InChIKey is QGWOYJAVGHHCDC-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H18O2S/c23-21-22(15-17-9-3-1-4-10-17,19-13-7-8-14-20(19)24-21)25-16-18-11-5-2-6-12-18/h1-14H,15-16H2/t22-/m0/s1.
What are the key properties of (3S)-3-benzyl-3-benzylsulfanyl-1-benzofuran-2-one?
(3S)-3-benzyl-3-benzylsulfanyl-1-benzofuran-2-one has a molecular weight of 346.45 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-3-benzylsulfanyl-1-benzofuran-2-one is sourced from PubChem (CID 162399233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).