3-[(2-chlorophenyl)methylsulfanyl]-6,6-diphenyloxane-2,4-dione

C24H19ClO3S — CID 54290208

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-6,6-diphenyloxane-2,4-dione
SMILESO=C1CC(c2ccccc2)(c2ccccc2)OC(=O)C1SCc1ccccc1Cl
InChIInChI=1S/C24H19ClO3S/c25-20-14-8-7-9-17(20)16-29-22-21(26)15-24(28-23(22)27,18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-14,22H,15-16H2
InChIKeyRWZAAVHPZLNCDU-UHFFFAOYSA-N
MW422.93 g/mol
LogP5.40
Rot. Bonds5

About 3-[(2-chlorophenyl)methylsulfanyl]-6,6-diphenyloxane-2,4-dione

3-[(2-chlorophenyl)methylsulfanyl]-6,6-diphenyloxane-2,4-dione (PubChem CID 54290208) has the molecular formula C24H19ClO3S and a molecular weight of 422.93 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-6,6-diphenyloxane-2,4-dione.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-6,6-diphenyloxane-2,4-dione
PubChem CID54290208
Molecular FormulaC24H19ClO3S
Molecular Weight422.93 g/mol
Exact Mass422.07
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-6,6-diphenyloxane-2,4-dione
SMILESO=C1CC(c2ccccc2)(c2ccccc2)OC(=O)C1SCc1ccccc1Cl
InChIInChI=1S/C24H19ClO3S/c25-20-14-8-7-9-17(20)16-29-22-21(26)15-24(28-23(22)27,18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-14,22H,15-16H2
InChIKeyRWZAAVHPZLNCDU-UHFFFAOYSA-N
XLogP5.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.93
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-6,6-diphenyloxane-2,4-dione?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-6,6-diphenyloxane-2,4-dione (CID 54290208) is 3-[(2-chlorophenyl)methylsulfanyl]-6,6-diphenyloxane-2,4-dione.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-6,6-diphenyloxane-2,4-dione?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-6,6-diphenyloxane-2,4-dione is O=C1CC(c2ccccc2)(c2ccccc2)OC(=O)C1SCc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-6,6-diphenyloxane-2,4-dione?
The InChIKey is RWZAAVHPZLNCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClO3S/c25-20-14-8-7-9-17(20)16-29-22-21(26)15-24(28-23(22)27,18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-14,22H,15-16H2.
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-6,6-diphenyloxane-2,4-dione?
3-[(2-chlorophenyl)methylsulfanyl]-6,6-diphenyloxane-2,4-dione has a molecular weight of 422.93 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-6,6-diphenyloxane-2,4-dione is sourced from PubChem (CID 54290208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).