bis[(2-phenylphenyl)methylsulfanyl]methanone

C27H22OS2 — CID 87227183

IUPACbis[(2-phenylphenyl)methylsulfanyl]methanone
SMILESO=C(SCc1ccccc1-c1ccccc1)SCc1ccccc1-c1ccccc1
InChIInChI=1S/C27H22OS2/c28-27(29-19-23-15-7-9-17-25(23)21-11-3-1-4-12-21)30-20-24-16-8-10-18-26(24)22-13-5-2-6-14-22/h1-18H,19-20H2
InChIKeySTGIKIGKZPQYGO-UHFFFAOYSA-N
MW426.61 g/mol
LogP8.31
Rot. Bonds6

About bis[(2-phenylphenyl)methylsulfanyl]methanone

bis[(2-phenylphenyl)methylsulfanyl]methanone (PubChem CID 87227183) has the molecular formula C27H22OS2 and a molecular weight of 426.61 g/mol. Its IUPAC name is bis[(2-phenylphenyl)methylsulfanyl]methanone.

Molecular Properties

Compound Namebis[(2-phenylphenyl)methylsulfanyl]methanone
PubChem CID87227183
Molecular FormulaC27H22OS2
Molecular Weight426.61 g/mol
Exact Mass426.11
IUPAC Namebis[(2-phenylphenyl)methylsulfanyl]methanone
SMILESO=C(SCc1ccccc1-c1ccccc1)SCc1ccccc1-c1ccccc1
InChIInChI=1S/C27H22OS2/c28-27(29-19-23-15-7-9-17-25(23)21-11-3-1-4-12-21)30-20-24-16-8-10-18-26(24)22-13-5-2-6-14-22/h1-18H,19-20H2
InChIKeySTGIKIGKZPQYGO-UHFFFAOYSA-N
XLogP8.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.61
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;1-ethyl-2-phenylbenzene
CID 67681814
1-phenyl-2-[(2-phenylphenyl)methyl]benzene
CID 54434316
2-hydroxy-3-(2-phenylphenyl)propanoic acid
CID 150667818
benzoic acid;1-ethyl-2-phenylbenzene
CID 66846233
carbonic acid;1-(2-methylpropyl)-2-phenylbenzene
CID 157367920
ethane;bis(1-ethyl-2-phenylbenzene);propane
CID 145452261
(2-phenylphenyl)methylurea
CID 67020414
formic acid;1-phenyl-2-prop-2-enylbenzene
CID 174921582
1-phenyl-3-(2-phenylphenyl)propan-1-one
CID 159880463
carbonic acid;1-ethyl-2-(2-phenylphenyl)benzene
CID 67179432
2-[2-(4-phenylphenyl)phenyl]acetaldehyde
CID 87253874
1-phenyl-2-[3-(2-phenylphenyl)propyl]benzene
CID 57000067

Frequently Asked Questions

What is the IUPAC name of bis[(2-phenylphenyl)methylsulfanyl]methanone?
The IUPAC name of bis[(2-phenylphenyl)methylsulfanyl]methanone (CID 87227183) is bis[(2-phenylphenyl)methylsulfanyl]methanone.
What is the SMILES notation for bis[(2-phenylphenyl)methylsulfanyl]methanone?
The canonical SMILES for bis[(2-phenylphenyl)methylsulfanyl]methanone is O=C(SCc1ccccc1-c1ccccc1)SCc1ccccc1-c1ccccc1.
What is the InChIKey of bis[(2-phenylphenyl)methylsulfanyl]methanone?
The InChIKey is STGIKIGKZPQYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22OS2/c28-27(29-19-23-15-7-9-17-25(23)21-11-3-1-4-12-21)30-20-24-16-8-10-18-26(24)22-13-5-2-6-14-22/h1-18H,19-20H2.
What are the key properties of bis[(2-phenylphenyl)methylsulfanyl]methanone?
bis[(2-phenylphenyl)methylsulfanyl]methanone has a molecular weight of 426.61 g/mol, XLogP of 8.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-phenylphenyl)methylsulfanyl]methanone is sourced from PubChem (CID 87227183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).