2-methylthioxanthen-9-one;10-oxo-2-(trifluoromethyl)thioxanthen-9-one

C28H17F3O3S2 — CID 157294805

IUPAC2-methylthioxanthen-9-one;10-oxo-2-(trifluoromethyl)thioxanthen-9-one
SMILESCc1ccc2sc3ccccc3c(=O)c2c1.O=C1c2ccccc2S(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C14H7F3O2S.C14H10OS/c15-14(16,17)8-5-6-12-10(7-8)13(18)9-3-1-2-4-11(9)20(12)19;1-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13/h1-7H;2-8H,1H3
InChIKeyBBFMPHHUVAMJQL-UHFFFAOYSA-N
MW522.57 g/mol
LogP7.14
Rot. Bonds

About 2-methylthioxanthen-9-one;10-oxo-2-(trifluoromethyl)thioxanthen-9-one

2-methylthioxanthen-9-one;10-oxo-2-(trifluoromethyl)thioxanthen-9-one (PubChem CID 157294805) has the molecular formula C28H17F3O3S2 and a molecular weight of 522.57 g/mol. Its IUPAC name is 2-methylthioxanthen-9-one;10-oxo-2-(trifluoromethyl)thioxanthen-9-one.

Molecular Properties

Compound Name2-methylthioxanthen-9-one;10-oxo-2-(trifluoromethyl)thioxanthen-9-one
PubChem CID157294805
Molecular FormulaC28H17F3O3S2
Molecular Weight522.57 g/mol
Exact Mass522.06
IUPAC Name2-methylthioxanthen-9-one;10-oxo-2-(trifluoromethyl)thioxanthen-9-one
SMILESCc1ccc2sc3ccccc3c(=O)c2c1.O=C1c2ccccc2S(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C14H7F3O2S.C14H10OS/c15-14(16,17)8-5-6-12-10(7-8)13(18)9-3-1-2-4-11(9)20(12)19;1-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13/h1-7H;2-8H,1H3
InChIKeyBBFMPHHUVAMJQL-UHFFFAOYSA-N
XLogP7.14
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methylthioxanthen-9-one;10-oxo-2-(trifluoromethyl)thioxanthen-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-methylthioxanthen-9-one;10-oxo-2-(trifluoromethyl)thioxanthen-9-one?
The IUPAC name of 2-methylthioxanthen-9-one;10-oxo-2-(trifluoromethyl)thioxanthen-9-one (CID 157294805) is 2-methylthioxanthen-9-one;10-oxo-2-(trifluoromethyl)thioxanthen-9-one.
What is the SMILES notation for 2-methylthioxanthen-9-one;10-oxo-2-(trifluoromethyl)thioxanthen-9-one?
The canonical SMILES for 2-methylthioxanthen-9-one;10-oxo-2-(trifluoromethyl)thioxanthen-9-one is Cc1ccc2sc3ccccc3c(=O)c2c1.O=C1c2ccccc2S(=O)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-methylthioxanthen-9-one;10-oxo-2-(trifluoromethyl)thioxanthen-9-one?
The InChIKey is BBFMPHHUVAMJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3O2S.C14H10OS/c15-14(16,17)8-5-6-12-10(7-8)13(18)9-3-1-2-4-11(9)20(12)19;1-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13/h1-7H;2-8H,1H3.
What are the key properties of 2-methylthioxanthen-9-one;10-oxo-2-(trifluoromethyl)thioxanthen-9-one?
2-methylthioxanthen-9-one;10-oxo-2-(trifluoromethyl)thioxanthen-9-one has a molecular weight of 522.57 g/mol, XLogP of 7.14, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylthioxanthen-9-one;10-oxo-2-(trifluoromethyl)thioxanthen-9-one is sourced from PubChem (CID 157294805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).