bis(4-methylphenyl)-[4-(2-oxooxolan-3-yl)phenyl]sulfanium

C24H23O2S+ — CID 59378984

IUPACbis(4-methylphenyl)-[4-(2-oxooxolan-3-yl)phenyl]sulfanium
SMILESCc1ccc([S+](c2ccc(C)cc2)c2ccc(C3CCOC3=O)cc2)cc1
InChIInChI=1S/C24H23O2S/c1-17-3-9-20(10-4-17)27(21-11-5-18(2)6-12-21)22-13-7-19(8-14-22)23-15-16-26-24(23)25/h3-14,23H,15-16H2,1-2H3/q+1
InChIKeySGUXXJYOCJAMKL-UHFFFAOYSA-N
MW375.51 g/mol
LogP5.43
Rot. Bonds4

About bis(4-methylphenyl)-[4-(2-oxooxolan-3-yl)phenyl]sulfanium

bis(4-methylphenyl)-[4-(2-oxooxolan-3-yl)phenyl]sulfanium (PubChem CID 59378984) has the molecular formula C24H23O2S+ and a molecular weight of 375.51 g/mol. Its IUPAC name is bis(4-methylphenyl)-[4-(2-oxooxolan-3-yl)phenyl]sulfanium.

Molecular Properties

Compound Namebis(4-methylphenyl)-[4-(2-oxooxolan-3-yl)phenyl]sulfanium
PubChem CID59378984
Molecular FormulaC24H23O2S+
Molecular Weight375.51 g/mol
Exact Mass375.14
IUPAC Namebis(4-methylphenyl)-[4-(2-oxooxolan-3-yl)phenyl]sulfanium
SMILESCc1ccc([S+](c2ccc(C)cc2)c2ccc(C3CCOC3=O)cc2)cc1
InChIInChI=1S/C24H23O2S/c1-17-3-9-20(10-4-17)27(21-11-5-18(2)6-12-21)22-13-7-19(8-14-22)23-15-16-26-24(23)25/h3-14,23H,15-16H2,1-2H3/q+1
InChIKeySGUXXJYOCJAMKL-UHFFFAOYSA-N
XLogP5.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 55.43
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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Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl)-[4-(2-oxooxolan-3-yl)phenyl]sulfanium?
The IUPAC name of bis(4-methylphenyl)-[4-(2-oxooxolan-3-yl)phenyl]sulfanium (CID 59378984) is bis(4-methylphenyl)-[4-(2-oxooxolan-3-yl)phenyl]sulfanium.
What is the SMILES notation for bis(4-methylphenyl)-[4-(2-oxooxolan-3-yl)phenyl]sulfanium?
The canonical SMILES for bis(4-methylphenyl)-[4-(2-oxooxolan-3-yl)phenyl]sulfanium is Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C3CCOC3=O)cc2)cc1.
What is the InChIKey of bis(4-methylphenyl)-[4-(2-oxooxolan-3-yl)phenyl]sulfanium?
The InChIKey is SGUXXJYOCJAMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23O2S/c1-17-3-9-20(10-4-17)27(21-11-5-18(2)6-12-21)22-13-7-19(8-14-22)23-15-16-26-24(23)25/h3-14,23H,15-16H2,1-2H3/q+1.
What are the key properties of bis(4-methylphenyl)-[4-(2-oxooxolan-3-yl)phenyl]sulfanium?
bis(4-methylphenyl)-[4-(2-oxooxolan-3-yl)phenyl]sulfanium has a molecular weight of 375.51 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)-[4-(2-oxooxolan-3-yl)phenyl]sulfanium is sourced from PubChem (CID 59378984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).