10-(2,3-dimethyl-3-phenoxathiin-10-ium-10-ylbutan-2-yl)phenoxathiin-10-ium

C30H28O2S2+2 — CID 102467184

IUPAC10-(2,3-dimethyl-3-phenoxathiin-10-ium-10-ylbutan-2-yl)phenoxathiin-10-ium
SMILESCC(C)([S+]1c2ccccc2Oc2ccccc21)C(C)(C)[S+]1c2ccccc2Oc2ccccc21
InChIInChI=1S/C30H28O2S2/c1-29(2,33-25-17-9-5-13-21(25)31-22-14-6-10-18-26(22)33)30(3,4)34-27-19-11-7-15-23(27)32-24-16-8-12-20-28(24)34/h5-20H,1-4H3/q+2
InChIKeyXTSBVLCTDINKBZ-UHFFFAOYSA-N
MW484.69 g/mol
LogP8.23
Rot. Bonds3

About 10-(2,3-dimethyl-3-phenoxathiin-10-ium-10-ylbutan-2-yl)phenoxathiin-10-ium

10-(2,3-dimethyl-3-phenoxathiin-10-ium-10-ylbutan-2-yl)phenoxathiin-10-ium (PubChem CID 102467184) has the molecular formula C30H28O2S2+2 and a molecular weight of 484.69 g/mol. Its IUPAC name is 10-(2,3-dimethyl-3-phenoxathiin-10-ium-10-ylbutan-2-yl)phenoxathiin-10-ium.

Molecular Properties

Compound Name10-(2,3-dimethyl-3-phenoxathiin-10-ium-10-ylbutan-2-yl)phenoxathiin-10-ium
PubChem CID102467184
Molecular FormulaC30H28O2S2+2
Molecular Weight484.69 g/mol
Exact Mass484.15
IUPAC Name10-(2,3-dimethyl-3-phenoxathiin-10-ium-10-ylbutan-2-yl)phenoxathiin-10-ium
SMILESCC(C)([S+]1c2ccccc2Oc2ccccc21)C(C)(C)[S+]1c2ccccc2Oc2ccccc21
InChIInChI=1S/C30H28O2S2/c1-29(2,33-25-17-9-5-13-21(25)31-22-14-6-10-18-26(22)33)30(3,4)34-27-19-11-7-15-23(27)32-24-16-8-12-20-28(24)34/h5-20H,1-4H3/q+2
InChIKeyXTSBVLCTDINKBZ-UHFFFAOYSA-N
XLogP8.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.69
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10-(2,3-dimethyl-3-phenoxathiin-10-ium-10-ylbutan-2-yl)phenoxathiin-10-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-(2,3-dimethyl-3-phenoxathiin-10-ium-10-ylbutan-2-yl)phenoxathiin-10-ium?
The IUPAC name of 10-(2,3-dimethyl-3-phenoxathiin-10-ium-10-ylbutan-2-yl)phenoxathiin-10-ium (CID 102467184) is 10-(2,3-dimethyl-3-phenoxathiin-10-ium-10-ylbutan-2-yl)phenoxathiin-10-ium.
What is the SMILES notation for 10-(2,3-dimethyl-3-phenoxathiin-10-ium-10-ylbutan-2-yl)phenoxathiin-10-ium?
The canonical SMILES for 10-(2,3-dimethyl-3-phenoxathiin-10-ium-10-ylbutan-2-yl)phenoxathiin-10-ium is CC(C)([S+]1c2ccccc2Oc2ccccc21)C(C)(C)[S+]1c2ccccc2Oc2ccccc21.
What is the InChIKey of 10-(2,3-dimethyl-3-phenoxathiin-10-ium-10-ylbutan-2-yl)phenoxathiin-10-ium?
The InChIKey is XTSBVLCTDINKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O2S2/c1-29(2,33-25-17-9-5-13-21(25)31-22-14-6-10-18-26(22)33)30(3,4)34-27-19-11-7-15-23(27)32-24-16-8-12-20-28(24)34/h5-20H,1-4H3/q+2.
What are the key properties of 10-(2,3-dimethyl-3-phenoxathiin-10-ium-10-ylbutan-2-yl)phenoxathiin-10-ium?
10-(2,3-dimethyl-3-phenoxathiin-10-ium-10-ylbutan-2-yl)phenoxathiin-10-ium has a molecular weight of 484.69 g/mol, XLogP of 8.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,3-dimethyl-3-phenoxathiin-10-ium-10-ylbutan-2-yl)phenoxathiin-10-ium is sourced from PubChem (CID 102467184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).