(2S)-2-benzoylsulfanyl-3-dibenzofuran-2-ylpropanoic acid

C22H16O4S — CID 10270879

IUPAC(2S)-2-benzoylsulfanyl-3-dibenzofuran-2-ylpropanoic acid
SMILESO=C(S[C@@H](Cc1ccc2oc3ccccc3c2c1)C(=O)O)c1ccccc1
InChIInChI=1S/C22H16O4S/c23-21(24)20(27-22(25)15-6-2-1-3-7-15)13-14-10-11-19-17(12-14)16-8-4-5-9-18(16)26-19/h1-12,20H,13H2,(H,23,24)/t20-/m0/s1
InChIKeyKKKSWXOXMOHROK-FQEVSTJZSA-N
MW376.43 g/mol
LogP5.16
Rot. Bonds5

About (2S)-2-benzoylsulfanyl-3-dibenzofuran-2-ylpropanoic acid

(2S)-2-benzoylsulfanyl-3-dibenzofuran-2-ylpropanoic acid (PubChem CID 10270879) has the molecular formula C22H16O4S and a molecular weight of 376.43 g/mol. Its IUPAC name is (2S)-2-benzoylsulfanyl-3-dibenzofuran-2-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-benzoylsulfanyl-3-dibenzofuran-2-ylpropanoic acid
PubChem CID10270879
Molecular FormulaC22H16O4S
Molecular Weight376.43 g/mol
Exact Mass376.08
IUPAC Name(2S)-2-benzoylsulfanyl-3-dibenzofuran-2-ylpropanoic acid
SMILESO=C(S[C@@H](Cc1ccc2oc3ccccc3c2c1)C(=O)O)c1ccccc1
InChIInChI=1S/C22H16O4S/c23-21(24)20(27-22(25)15-6-2-1-3-7-15)13-14-10-11-19-17(12-14)16-8-4-5-9-18(16)26-19/h1-12,20H,13H2,(H,23,24)/t20-/m0/s1
InChIKeyKKKSWXOXMOHROK-FQEVSTJZSA-N
XLogP5.16
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.43
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 38117
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CID 10854796
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CID 10202323
CID 10202323
CID 10225147
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CID 10294771
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CID 10529709
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CID 10547545
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CID 59358
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CID 9841650
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CID 9816938
CID 9816938

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzoylsulfanyl-3-dibenzofuran-2-ylpropanoic acid?
The IUPAC name of (2S)-2-benzoylsulfanyl-3-dibenzofuran-2-ylpropanoic acid (CID 10270879) is (2S)-2-benzoylsulfanyl-3-dibenzofuran-2-ylpropanoic acid.
What is the SMILES notation for (2S)-2-benzoylsulfanyl-3-dibenzofuran-2-ylpropanoic acid?
The canonical SMILES for (2S)-2-benzoylsulfanyl-3-dibenzofuran-2-ylpropanoic acid is O=C(S[C@@H](Cc1ccc2oc3ccccc3c2c1)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-benzoylsulfanyl-3-dibenzofuran-2-ylpropanoic acid?
The InChIKey is KKKSWXOXMOHROK-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H16O4S/c23-21(24)20(27-22(25)15-6-2-1-3-7-15)13-14-10-11-19-17(12-14)16-8-4-5-9-18(16)26-19/h1-12,20H,13H2,(H,23,24)/t20-/m0/s1.
What are the key properties of (2S)-2-benzoylsulfanyl-3-dibenzofuran-2-ylpropanoic acid?
(2S)-2-benzoylsulfanyl-3-dibenzofuran-2-ylpropanoic acid has a molecular weight of 376.43 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzoylsulfanyl-3-dibenzofuran-2-ylpropanoic acid is sourced from PubChem (CID 10270879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).