S-(4-methylphenyl) 4-oxochromene-3-carbothioate

C17H12O3S — CID 155549035

IUPACS-(4-methylphenyl) 4-oxochromene-3-carbothioate
SMILESCc1ccc(SC(=O)c2coc3ccccc3c2=O)cc1
InChIInChI=1S/C17H12O3S/c1-11-6-8-12(9-7-11)21-17(19)14-10-20-15-5-3-2-4-13(15)16(14)18/h2-10H,1H3
InChIKeyWHSHESQLCKEEPX-UHFFFAOYSA-N
MW296.35 g/mol
LogP4.03
Rot. Bonds2

About S-(4-methylphenyl) 4-oxochromene-3-carbothioate

S-(4-methylphenyl) 4-oxochromene-3-carbothioate (PubChem CID 155549035) has the molecular formula C17H12O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is S-(4-methylphenyl) 4-oxochromene-3-carbothioate.

Molecular Properties

Compound NameS-(4-methylphenyl) 4-oxochromene-3-carbothioate
PubChem CID155549035
Molecular FormulaC17H12O3S
Molecular Weight296.35 g/mol
Exact Mass296.05
IUPAC NameS-(4-methylphenyl) 4-oxochromene-3-carbothioate
SMILESCc1ccc(SC(=O)c2coc3ccccc3c2=O)cc1
InChIInChI=1S/C17H12O3S/c1-11-6-8-12(9-7-11)21-17(19)14-10-20-15-5-3-2-4-13(15)16(14)18/h2-10H,1H3
InChIKeyWHSHESQLCKEEPX-UHFFFAOYSA-N
XLogP4.03
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-(4-methylphenyl) 4-oxochromene-3-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) 4-oxochromene-3-carbothioate?
The IUPAC name of S-(4-methylphenyl) 4-oxochromene-3-carbothioate (CID 155549035) is S-(4-methylphenyl) 4-oxochromene-3-carbothioate.
What is the SMILES notation for S-(4-methylphenyl) 4-oxochromene-3-carbothioate?
The canonical SMILES for S-(4-methylphenyl) 4-oxochromene-3-carbothioate is Cc1ccc(SC(=O)c2coc3ccccc3c2=O)cc1.
What is the InChIKey of S-(4-methylphenyl) 4-oxochromene-3-carbothioate?
The InChIKey is WHSHESQLCKEEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O3S/c1-11-6-8-12(9-7-11)21-17(19)14-10-20-15-5-3-2-4-13(15)16(14)18/h2-10H,1H3.
What are the key properties of S-(4-methylphenyl) 4-oxochromene-3-carbothioate?
S-(4-methylphenyl) 4-oxochromene-3-carbothioate has a molecular weight of 296.35 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) 4-oxochromene-3-carbothioate is sourced from PubChem (CID 155549035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).