bis(4-methylphenyl)-phenacylsulfanium

C22H21OS+ — CID 86158777

IUPACbis(4-methylphenyl)-phenacylsulfanium
SMILESCc1ccc([S+](CC(=O)c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H21OS/c1-17-8-12-20(13-9-17)24(21-14-10-18(2)11-15-21)16-22(23)19-6-4-3-5-7-19/h3-15H,16H2,1-2H3/q+1
InChIKeyAGQANFJKEBIEEN-UHFFFAOYSA-N
MW333.48 g/mol
LogP5.22
Rot. Bonds5

About bis(4-methylphenyl)-phenacylsulfanium

bis(4-methylphenyl)-phenacylsulfanium (PubChem CID 86158777) has the molecular formula C22H21OS+ and a molecular weight of 333.48 g/mol. Its IUPAC name is bis(4-methylphenyl)-phenacylsulfanium.

Molecular Properties

Compound Namebis(4-methylphenyl)-phenacylsulfanium
PubChem CID86158777
Molecular FormulaC22H21OS+
Molecular Weight333.48 g/mol
Exact Mass333.13
IUPAC Namebis(4-methylphenyl)-phenacylsulfanium
SMILESCc1ccc([S+](CC(=O)c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H21OS/c1-17-8-12-20(13-9-17)24(21-14-10-18(2)11-15-21)16-22(23)19-6-4-3-5-7-19/h3-15H,16H2,1-2H3/q+1
InChIKeyAGQANFJKEBIEEN-UHFFFAOYSA-N
XLogP5.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-phenylethanone;toluene
CID 142995126
4,4-difluoro-1-(4-methylphenyl)-3-phenylbut-3-en-1-one
CID 132577802
(2-ethoxy-2-oxoethyl)-diphenylsulfanium
CID 15442561
2-(4-methylanilino)-1-phenylethanone
CID 4230722
benzoic acid;4-methylbenzoic acid
CID 71272637
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
dimethyl(phenacyl)sulfanium tetrafluoroborate
CID 2737123
bis(4-bromophenyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727658
(4-methoxy-3-methoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-diphenylsulfanium
CID 18982405
1-phenyl(111C)propan-1-one
CID 11159350
phenacyloxymethyl 3-(4-methylphenyl)-3-oxopropanoate
CID 175385549
4-hydroxy-4-(4-methylphenyl)-1-phenylbutan-1-one
CID 132535803

Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl)-phenacylsulfanium?
The IUPAC name of bis(4-methylphenyl)-phenacylsulfanium (CID 86158777) is bis(4-methylphenyl)-phenacylsulfanium.
What is the SMILES notation for bis(4-methylphenyl)-phenacylsulfanium?
The canonical SMILES for bis(4-methylphenyl)-phenacylsulfanium is Cc1ccc([S+](CC(=O)c2ccccc2)c2ccc(C)cc2)cc1.
What is the InChIKey of bis(4-methylphenyl)-phenacylsulfanium?
The InChIKey is AGQANFJKEBIEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21OS/c1-17-8-12-20(13-9-17)24(21-14-10-18(2)11-15-21)16-22(23)19-6-4-3-5-7-19/h3-15H,16H2,1-2H3/q+1.
What are the key properties of bis(4-methylphenyl)-phenacylsulfanium?
bis(4-methylphenyl)-phenacylsulfanium has a molecular weight of 333.48 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)-phenacylsulfanium is sourced from PubChem (CID 86158777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).