2-chloro-7-(trifluoromethyl)thioxanthen-9-one

C14H6ClF3OS — CID 22002140

IUPAC2-chloro-7-(trifluoromethyl)thioxanthen-9-one
SMILESO=c1c2cc(Cl)ccc2sc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C14H6ClF3OS/c15-8-2-4-12-10(6-8)13(19)9-5-7(14(16,17)18)1-3-11(9)20-12/h1-6H
InChIKeySQOUGRMFFXWSRY-UHFFFAOYSA-N
MW314.72 g/mol
LogP5.09
Rot. Bonds

About 2-chloro-7-(trifluoromethyl)thioxanthen-9-one

2-chloro-7-(trifluoromethyl)thioxanthen-9-one (PubChem CID 22002140) has the molecular formula C14H6ClF3OS and a molecular weight of 314.72 g/mol. Its IUPAC name is 2-chloro-7-(trifluoromethyl)thioxanthen-9-one.

Molecular Properties

Compound Name2-chloro-7-(trifluoromethyl)thioxanthen-9-one
PubChem CID22002140
Molecular FormulaC14H6ClF3OS
Molecular Weight314.72 g/mol
Exact Mass313.98
IUPAC Name2-chloro-7-(trifluoromethyl)thioxanthen-9-one
SMILESO=c1c2cc(Cl)ccc2sc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C14H6ClF3OS/c15-8-2-4-12-10(6-8)13(19)9-5-7(14(16,17)18)1-3-11(9)20-12/h1-6H
InChIKeySQOUGRMFFXWSRY-UHFFFAOYSA-N
XLogP5.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.72
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-chloro-7-(trifluoromethyl)thioxanthen-9-one?
The IUPAC name of 2-chloro-7-(trifluoromethyl)thioxanthen-9-one (CID 22002140) is 2-chloro-7-(trifluoromethyl)thioxanthen-9-one.
What is the SMILES notation for 2-chloro-7-(trifluoromethyl)thioxanthen-9-one?
The canonical SMILES for 2-chloro-7-(trifluoromethyl)thioxanthen-9-one is O=c1c2cc(Cl)ccc2sc2ccc(C(F)(F)F)cc12.
What is the InChIKey of 2-chloro-7-(trifluoromethyl)thioxanthen-9-one?
The InChIKey is SQOUGRMFFXWSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6ClF3OS/c15-8-2-4-12-10(6-8)13(19)9-5-7(14(16,17)18)1-3-11(9)20-12/h1-6H.
What are the key properties of 2-chloro-7-(trifluoromethyl)thioxanthen-9-one?
2-chloro-7-(trifluoromethyl)thioxanthen-9-one has a molecular weight of 314.72 g/mol, XLogP of 5.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-(trifluoromethyl)thioxanthen-9-one is sourced from PubChem (CID 22002140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).