(3-acetyl-2-phenylsulfanylphenyl)-diphenylsulfanium

C26H21OS2+ — CID 87492787

IUPAC(3-acetyl-2-phenylsulfanylphenyl)-diphenylsulfanium
SMILESCC(=O)c1cccc([S+](c2ccccc2)c2ccccc2)c1Sc1ccccc1
InChIInChI=1S/C26H21OS2/c1-20(27)24-18-11-19-25(26(24)28-21-12-5-2-6-13-21)29(22-14-7-3-8-15-22)23-16-9-4-10-17-23/h2-19H,1H3/q+1
InChIKeyNEXQIHZCONNIPT-UHFFFAOYSA-N
MW413.59 g/mol
LogP7.14
Rot. Bonds6

About (3-acetyl-2-phenylsulfanylphenyl)-diphenylsulfanium

(3-acetyl-2-phenylsulfanylphenyl)-diphenylsulfanium (PubChem CID 87492787) has the molecular formula C26H21OS2+ and a molecular weight of 413.59 g/mol. Its IUPAC name is (3-acetyl-2-phenylsulfanylphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name(3-acetyl-2-phenylsulfanylphenyl)-diphenylsulfanium
PubChem CID87492787
Molecular FormulaC26H21OS2+
Molecular Weight413.59 g/mol
Exact Mass413.10
IUPAC Name(3-acetyl-2-phenylsulfanylphenyl)-diphenylsulfanium
SMILESCC(=O)c1cccc([S+](c2ccccc2)c2ccccc2)c1Sc1ccccc1
InChIInChI=1S/C26H21OS2/c1-20(27)24-18-11-19-25(26(24)28-21-12-5-2-6-13-21)29(22-14-7-3-8-15-22)23-16-9-4-10-17-23/h2-19H,1H3/q+1
InChIKeyNEXQIHZCONNIPT-UHFFFAOYSA-N
XLogP7.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.59
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2,3-bis(phenylsulfanyl)phenyl]ethanone
CID 150211220
3-acetyl-2-(4-chlorophenyl)sulfanylbenzoic acid
CID 91875813
phenyl-bis(4-phenylsulfanylphenyl)sulfanium
CID 21049843
[2-(2-oxopropoxycarbonyl)phenyl]-diphenylsulfanium
CID 164747236
bis[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-phenylsulfanium
CID 101131128
1-(2-acetylphenyl)ethanone;methane
CID 158210616
antimony(5+);diphenyl-(4-phenylsulfanylphenyl)sulfanium;hexafluoride
CID 170839043
tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium
CID 44622255
(2-ethoxycarbonylphenyl)-diphenylsulfanium
CID 164746764
1-(2-bromo-4-phenylsulfanylphenyl)ethanone
CID 66885963
[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium diiodide
CID 71358485
[4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium tetrafluoroborate
CID 139748090

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-2-phenylsulfanylphenyl)-diphenylsulfanium?
The IUPAC name of (3-acetyl-2-phenylsulfanylphenyl)-diphenylsulfanium (CID 87492787) is (3-acetyl-2-phenylsulfanylphenyl)-diphenylsulfanium.
What is the SMILES notation for (3-acetyl-2-phenylsulfanylphenyl)-diphenylsulfanium?
The canonical SMILES for (3-acetyl-2-phenylsulfanylphenyl)-diphenylsulfanium is CC(=O)c1cccc([S+](c2ccccc2)c2ccccc2)c1Sc1ccccc1.
What is the InChIKey of (3-acetyl-2-phenylsulfanylphenyl)-diphenylsulfanium?
The InChIKey is NEXQIHZCONNIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21OS2/c1-20(27)24-18-11-19-25(26(24)28-21-12-5-2-6-13-21)29(22-14-7-3-8-15-22)23-16-9-4-10-17-23/h2-19H,1H3/q+1.
What are the key properties of (3-acetyl-2-phenylsulfanylphenyl)-diphenylsulfanium?
(3-acetyl-2-phenylsulfanylphenyl)-diphenylsulfanium has a molecular weight of 413.59 g/mol, XLogP of 7.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-2-phenylsulfanylphenyl)-diphenylsulfanium is sourced from PubChem (CID 87492787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).