5-[2,4-di(propan-2-yl)phenyl]thianthren-5-ium

C24H25S2+ — CID 176904485

IUPAC5-[2,4-di(propan-2-yl)phenyl]thianthren-5-ium
SMILESCC(C)c1ccc([S+]2c3ccccc3Sc3ccccc32)c(C(C)C)c1
InChIInChI=1S/C24H25S2/c1-16(2)18-13-14-22(19(15-18)17(3)4)26-23-11-7-5-9-20(23)25-21-10-6-8-12-24(21)26/h5-17H,1-4H3/q+1
InChIKeyNRURZOHLSUSWBT-UHFFFAOYSA-N
MW377.60 g/mol
LogP7.49
Rot. Bonds3

About 5-[2,4-di(propan-2-yl)phenyl]thianthren-5-ium

5-[2,4-di(propan-2-yl)phenyl]thianthren-5-ium (PubChem CID 176904485) has the molecular formula C24H25S2+ and a molecular weight of 377.60 g/mol. Its IUPAC name is 5-[2,4-di(propan-2-yl)phenyl]thianthren-5-ium.

Molecular Properties

Compound Name5-[2,4-di(propan-2-yl)phenyl]thianthren-5-ium
PubChem CID176904485
Molecular FormulaC24H25S2+
Molecular Weight377.60 g/mol
Exact Mass377.14
IUPAC Name5-[2,4-di(propan-2-yl)phenyl]thianthren-5-ium
SMILESCC(C)c1ccc([S+]2c3ccccc3Sc3ccccc32)c(C(C)C)c1
InChIInChI=1S/C24H25S2/c1-16(2)18-13-14-22(19(15-18)17(3)4)26-23-11-7-5-9-20(23)25-21-10-6-8-12-24(21)26/h5-17H,1-4H3/q+1
InChIKeyNRURZOHLSUSWBT-UHFFFAOYSA-N
XLogP7.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.60
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[2,4-di(propan-2-yl)phenyl]thianthren-5-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 5-[2,4-di(propan-2-yl)phenyl]thianthren-5-ium?
The IUPAC name of 5-[2,4-di(propan-2-yl)phenyl]thianthren-5-ium (CID 176904485) is 5-[2,4-di(propan-2-yl)phenyl]thianthren-5-ium.
What is the SMILES notation for 5-[2,4-di(propan-2-yl)phenyl]thianthren-5-ium?
The canonical SMILES for 5-[2,4-di(propan-2-yl)phenyl]thianthren-5-ium is CC(C)c1ccc([S+]2c3ccccc3Sc3ccccc32)c(C(C)C)c1.
What is the InChIKey of 5-[2,4-di(propan-2-yl)phenyl]thianthren-5-ium?
The InChIKey is NRURZOHLSUSWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25S2/c1-16(2)18-13-14-22(19(15-18)17(3)4)26-23-11-7-5-9-20(23)25-21-10-6-8-12-24(21)26/h5-17H,1-4H3/q+1.
What are the key properties of 5-[2,4-di(propan-2-yl)phenyl]thianthren-5-ium?
5-[2,4-di(propan-2-yl)phenyl]thianthren-5-ium has a molecular weight of 377.60 g/mol, XLogP of 7.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4-di(propan-2-yl)phenyl]thianthren-5-ium is sourced from PubChem (CID 176904485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).