2-(3-methylsulfanylphenyl)-7-propan-2-ylthioxanthen-9-one

C23H20OS2 — CID 141484933

IUPAC2-(3-methylsulfanylphenyl)-7-propan-2-ylthioxanthen-9-one
SMILESCSc1cccc(-c2ccc3sc4ccc(C(C)C)cc4c(=O)c3c2)c1
InChIInChI=1S/C23H20OS2/c1-14(2)15-7-9-21-19(12-15)23(24)20-13-17(8-10-22(20)26-21)16-5-4-6-18(11-16)25-3/h4-14H,1-3H3
InChIKeyAYSOHTGAWBBYHD-UHFFFAOYSA-N
MW376.55 g/mol
LogP6.93
Rot. Bonds3

About 2-(3-methylsulfanylphenyl)-7-propan-2-ylthioxanthen-9-one

2-(3-methylsulfanylphenyl)-7-propan-2-ylthioxanthen-9-one (PubChem CID 141484933) has the molecular formula C23H20OS2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 2-(3-methylsulfanylphenyl)-7-propan-2-ylthioxanthen-9-one.

Molecular Properties

Compound Name2-(3-methylsulfanylphenyl)-7-propan-2-ylthioxanthen-9-one
PubChem CID141484933
Molecular FormulaC23H20OS2
Molecular Weight376.55 g/mol
Exact Mass376.10
IUPAC Name2-(3-methylsulfanylphenyl)-7-propan-2-ylthioxanthen-9-one
SMILESCSc1cccc(-c2ccc3sc4ccc(C(C)C)cc4c(=O)c3c2)c1
InChIInChI=1S/C23H20OS2/c1-14(2)15-7-9-21-19(12-15)23(24)20-13-17(8-10-22(20)26-21)16-5-4-6-18(11-16)25-3/h4-14H,1-3H3
InChIKeyAYSOHTGAWBBYHD-UHFFFAOYSA-N
XLogP6.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.55
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-(3-methylsulfanylphenyl)-7-propan-2-ylthioxanthen-9-one 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 2-(3-methylsulfanylphenyl)-7-propan-2-ylthioxanthen-9-one?
The IUPAC name of 2-(3-methylsulfanylphenyl)-7-propan-2-ylthioxanthen-9-one (CID 141484933) is 2-(3-methylsulfanylphenyl)-7-propan-2-ylthioxanthen-9-one.
What is the SMILES notation for 2-(3-methylsulfanylphenyl)-7-propan-2-ylthioxanthen-9-one?
The canonical SMILES for 2-(3-methylsulfanylphenyl)-7-propan-2-ylthioxanthen-9-one is CSc1cccc(-c2ccc3sc4ccc(C(C)C)cc4c(=O)c3c2)c1.
What is the InChIKey of 2-(3-methylsulfanylphenyl)-7-propan-2-ylthioxanthen-9-one?
The InChIKey is AYSOHTGAWBBYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20OS2/c1-14(2)15-7-9-21-19(12-15)23(24)20-13-17(8-10-22(20)26-21)16-5-4-6-18(11-16)25-3/h4-14H,1-3H3.
What are the key properties of 2-(3-methylsulfanylphenyl)-7-propan-2-ylthioxanthen-9-one?
2-(3-methylsulfanylphenyl)-7-propan-2-ylthioxanthen-9-one has a molecular weight of 376.55 g/mol, XLogP of 6.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylphenyl)-7-propan-2-ylthioxanthen-9-one is sourced from PubChem (CID 141484933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).