1,2-diphenyl-2,2-bis(phenylsulfanyl)ethanone

C26H20OS2 — CID 5214011

IUPAC1,2-diphenyl-2,2-bis(phenylsulfanyl)ethanone
SMILESO=C(c1ccccc1)C(Sc1ccccc1)(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C26H20OS2/c27-25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22,28-23-17-9-3-10-18-23)29-24-19-11-4-12-20-24/h1-20H
InChIKeyBENFYDBMTAEFSP-UHFFFAOYSA-N
MW412.58 g/mol
LogP7.31
Rot. Bonds7

About 1,2-diphenyl-2,2-bis(phenylsulfanyl)ethanone

1,2-diphenyl-2,2-bis(phenylsulfanyl)ethanone (PubChem CID 5214011) has the molecular formula C26H20OS2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 1,2-diphenyl-2,2-bis(phenylsulfanyl)ethanone.

Molecular Properties

Compound Name1,2-diphenyl-2,2-bis(phenylsulfanyl)ethanone
PubChem CID5214011
Molecular FormulaC26H20OS2
Molecular Weight412.58 g/mol
Exact Mass412.10
IUPAC Name1,2-diphenyl-2,2-bis(phenylsulfanyl)ethanone
SMILESO=C(c1ccccc1)C(Sc1ccccc1)(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C26H20OS2/c27-25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22,28-23-17-9-3-10-18-23)29-24-19-11-4-12-20-24/h1-20H
InChIKeyBENFYDBMTAEFSP-UHFFFAOYSA-N
XLogP7.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-diphenyl-2,2-bis(phenylsulfanyl)ethanone?
The IUPAC name of 1,2-diphenyl-2,2-bis(phenylsulfanyl)ethanone (CID 5214011) is 1,2-diphenyl-2,2-bis(phenylsulfanyl)ethanone.
What is the SMILES notation for 1,2-diphenyl-2,2-bis(phenylsulfanyl)ethanone?
The canonical SMILES for 1,2-diphenyl-2,2-bis(phenylsulfanyl)ethanone is O=C(c1ccccc1)C(Sc1ccccc1)(Sc1ccccc1)c1ccccc1.
What is the InChIKey of 1,2-diphenyl-2,2-bis(phenylsulfanyl)ethanone?
The InChIKey is BENFYDBMTAEFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20OS2/c27-25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22,28-23-17-9-3-10-18-23)29-24-19-11-4-12-20-24/h1-20H.
What are the key properties of 1,2-diphenyl-2,2-bis(phenylsulfanyl)ethanone?
1,2-diphenyl-2,2-bis(phenylsulfanyl)ethanone has a molecular weight of 412.58 g/mol, XLogP of 7.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diphenyl-2,2-bis(phenylsulfanyl)ethanone is sourced from PubChem (CID 5214011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).