S-(4-methylphenyl) 9-oxothioxanthene-4-carbothioate

C21H14O2S2 — CID 177065206

IUPACS-(4-methylphenyl) 9-oxothioxanthene-4-carbothioate
SMILESCc1ccc(SC(=O)c2cccc3c(=O)c4ccccc4sc23)cc1
InChIInChI=1S/C21H14O2S2/c1-13-9-11-14(12-10-13)24-21(23)17-7-4-6-16-19(22)15-5-2-3-8-18(15)25-20(16)17/h2-12H,1H3
InChIKeyRBSXDMJXAZZQKL-UHFFFAOYSA-N
MW362.48 g/mol
LogP5.66
Rot. Bonds2

About S-(4-methylphenyl) 9-oxothioxanthene-4-carbothioate

S-(4-methylphenyl) 9-oxothioxanthene-4-carbothioate (PubChem CID 177065206) has the molecular formula C21H14O2S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is S-(4-methylphenyl) 9-oxothioxanthene-4-carbothioate.

Molecular Properties

Compound NameS-(4-methylphenyl) 9-oxothioxanthene-4-carbothioate
PubChem CID177065206
Molecular FormulaC21H14O2S2
Molecular Weight362.48 g/mol
Exact Mass362.04
IUPAC NameS-(4-methylphenyl) 9-oxothioxanthene-4-carbothioate
SMILESCc1ccc(SC(=O)c2cccc3c(=O)c4ccccc4sc23)cc1
InChIInChI=1S/C21H14O2S2/c1-13-9-11-14(12-10-13)24-21(23)17-7-4-6-16-19(22)15-5-2-3-8-18(15)25-20(16)17/h2-12H,1H3
InChIKeyRBSXDMJXAZZQKL-UHFFFAOYSA-N
XLogP5.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.48
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-(4-methylphenyl) 9-oxothioxanthene-4-carbothioate 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 S-(4-methylphenyl) 9-oxothioxanthene-4-carbothioate?
The IUPAC name of S-(4-methylphenyl) 9-oxothioxanthene-4-carbothioate (CID 177065206) is S-(4-methylphenyl) 9-oxothioxanthene-4-carbothioate.
What is the SMILES notation for S-(4-methylphenyl) 9-oxothioxanthene-4-carbothioate?
The canonical SMILES for S-(4-methylphenyl) 9-oxothioxanthene-4-carbothioate is Cc1ccc(SC(=O)c2cccc3c(=O)c4ccccc4sc23)cc1.
What is the InChIKey of S-(4-methylphenyl) 9-oxothioxanthene-4-carbothioate?
The InChIKey is RBSXDMJXAZZQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O2S2/c1-13-9-11-14(12-10-13)24-21(23)17-7-4-6-16-19(22)15-5-2-3-8-18(15)25-20(16)17/h2-12H,1H3.
What are the key properties of S-(4-methylphenyl) 9-oxothioxanthene-4-carbothioate?
S-(4-methylphenyl) 9-oxothioxanthene-4-carbothioate has a molecular weight of 362.48 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) 9-oxothioxanthene-4-carbothioate is sourced from PubChem (CID 177065206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).