1-methylthioxanthen-9-one;2-(trifluoromethyl)thioxanthen-9-one

C28H17F3O2S2 — CID 158714941

IUPAC1-methylthioxanthen-9-one;2-(trifluoromethyl)thioxanthen-9-one
SMILESCc1cccc2sc3ccccc3c(=O)c12.O=c1c2ccccc2sc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C14H7F3OS.C14H10OS/c15-14(16,17)8-5-6-12-10(7-8)13(18)9-3-1-2-4-11(9)19-12;1-9-5-4-8-12-13(9)14(15)10-6-2-3-7-11(10)16-12/h1-7H;2-8H,1H3
InChIKeyIJERRRMUKLNVJC-UHFFFAOYSA-N
MW506.57 g/mol
LogP8.16
Rot. Bonds

About 1-methylthioxanthen-9-one;2-(trifluoromethyl)thioxanthen-9-one

1-methylthioxanthen-9-one;2-(trifluoromethyl)thioxanthen-9-one (PubChem CID 158714941) has the molecular formula C28H17F3O2S2 and a molecular weight of 506.57 g/mol. Its IUPAC name is 1-methylthioxanthen-9-one;2-(trifluoromethyl)thioxanthen-9-one.

Molecular Properties

Compound Name1-methylthioxanthen-9-one;2-(trifluoromethyl)thioxanthen-9-one
PubChem CID158714941
Molecular FormulaC28H17F3O2S2
Molecular Weight506.57 g/mol
Exact Mass506.06
IUPAC Name1-methylthioxanthen-9-one;2-(trifluoromethyl)thioxanthen-9-one
SMILESCc1cccc2sc3ccccc3c(=O)c12.O=c1c2ccccc2sc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C14H7F3OS.C14H10OS/c15-14(16,17)8-5-6-12-10(7-8)13(18)9-3-1-2-4-11(9)19-12;1-9-5-4-8-12-13(9)14(15)10-6-2-3-7-11(10)16-12/h1-7H;2-8H,1H3
InChIKeyIJERRRMUKLNVJC-UHFFFAOYSA-N
XLogP8.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylthioxanthen-9-one;2-(trifluoromethyl)thioxanthen-9-one?
The IUPAC name of 1-methylthioxanthen-9-one;2-(trifluoromethyl)thioxanthen-9-one (CID 158714941) is 1-methylthioxanthen-9-one;2-(trifluoromethyl)thioxanthen-9-one.
What is the SMILES notation for 1-methylthioxanthen-9-one;2-(trifluoromethyl)thioxanthen-9-one?
The canonical SMILES for 1-methylthioxanthen-9-one;2-(trifluoromethyl)thioxanthen-9-one is Cc1cccc2sc3ccccc3c(=O)c12.O=c1c2ccccc2sc2ccc(C(F)(F)F)cc12.
What is the InChIKey of 1-methylthioxanthen-9-one;2-(trifluoromethyl)thioxanthen-9-one?
The InChIKey is IJERRRMUKLNVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3OS.C14H10OS/c15-14(16,17)8-5-6-12-10(7-8)13(18)9-3-1-2-4-11(9)19-12;1-9-5-4-8-12-13(9)14(15)10-6-2-3-7-11(10)16-12/h1-7H;2-8H,1H3.
What are the key properties of 1-methylthioxanthen-9-one;2-(trifluoromethyl)thioxanthen-9-one?
1-methylthioxanthen-9-one;2-(trifluoromethyl)thioxanthen-9-one has a molecular weight of 506.57 g/mol, XLogP of 8.16, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylthioxanthen-9-one;2-(trifluoromethyl)thioxanthen-9-one is sourced from PubChem (CID 158714941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).