tris(2-methylbenzoyl)sulfanium

C24H21O3S+ — CID 142714960

IUPACtris(2-methylbenzoyl)sulfanium
SMILESCc1ccccc1C(=O)[S+](C(=O)c1ccccc1C)C(=O)c1ccccc1C
InChIInChI=1S/C24H21O3S/c1-16-10-4-7-13-19(16)22(25)28(23(26)20-14-8-5-11-17(20)2)24(27)21-15-9-6-12-18(21)3/h4-15H,1-3H3/q+1
InChIKeyYBRINKUBSUNISC-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.05
Rot. Bonds3

About tris(2-methylbenzoyl)sulfanium

tris(2-methylbenzoyl)sulfanium (PubChem CID 142714960) has the molecular formula C24H21O3S+ and a molecular weight of 389.50 g/mol. Its IUPAC name is tris(2-methylbenzoyl)sulfanium.

Molecular Properties

Compound Nametris(2-methylbenzoyl)sulfanium
PubChem CID142714960
Molecular FormulaC24H21O3S+
Molecular Weight389.50 g/mol
Exact Mass389.12
IUPAC Nametris(2-methylbenzoyl)sulfanium
SMILESCc1ccccc1C(=O)[S+](C(=O)c1ccccc1C)C(=O)c1ccccc1C
InChIInChI=1S/C24H21O3S/c1-16-10-4-7-13-19(16)22(25)28(23(26)20-14-8-5-11-17(20)2)24(27)21-15-9-6-12-18(21)3/h4-15H,1-3H3/q+1
InChIKeyYBRINKUBSUNISC-UHFFFAOYSA-N
XLogP5.05
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methylbenzoyl)phenyl]-(2-methylphenyl)methanone
CID 15597717
ethane;1-(2-methylphenyl)ethanone
CID 91374073
bis(2-methylbenzoic acid);hydrate
CID 69398343
iron;2-methylbenzoic acid
CID 174483135
2-methylbenzoyl chloride;dihydrochloride
CID 141083599
carbanide;1-(2-methylphenyl)ethanone;tris(yttrium)
CID 160605653
ethane;methoxymethane;1-(2-methylphenyl)ethanone
CID 90975384
2-methylbenzamide;molecular hydrogen
CID 177161283
bis(2-methylbenzoyl)phosphoryl-(2-methylphenyl)methanone
CID 18353869
2-methylbenzoic acid;propan-2-one;1,2-xylene
CID 68779004
2,2,2-trideuterio-1-(2-methylphenyl)ethanone
CID 10486909
bromo 2-methylbenzoate
CID 67185739

Frequently Asked Questions

What is the IUPAC name of tris(2-methylbenzoyl)sulfanium?
The IUPAC name of tris(2-methylbenzoyl)sulfanium (CID 142714960) is tris(2-methylbenzoyl)sulfanium.
What is the SMILES notation for tris(2-methylbenzoyl)sulfanium?
The canonical SMILES for tris(2-methylbenzoyl)sulfanium is Cc1ccccc1C(=O)[S+](C(=O)c1ccccc1C)C(=O)c1ccccc1C.
What is the InChIKey of tris(2-methylbenzoyl)sulfanium?
The InChIKey is YBRINKUBSUNISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21O3S/c1-16-10-4-7-13-19(16)22(25)28(23(26)20-14-8-5-11-17(20)2)24(27)21-15-9-6-12-18(21)3/h4-15H,1-3H3/q+1.
What are the key properties of tris(2-methylbenzoyl)sulfanium?
tris(2-methylbenzoyl)sulfanium has a molecular weight of 389.50 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-methylbenzoyl)sulfanium is sourced from PubChem (CID 142714960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).