2-chloro-7-(trifluoromethyl)thioxanthen-9-one;2,4-di(propan-2-yl)thioxanthen-9-one

C33H26ClF3O2S2 — CID 70872237

IUPAC2-chloro-7-(trifluoromethyl)thioxanthen-9-one;2,4-di(propan-2-yl)thioxanthen-9-one
SMILESCC(C)c1cc(C(C)C)c2sc3ccccc3c(=O)c2c1.O=c1c2cc(Cl)ccc2sc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C19H20OS.C14H6ClF3OS/c1-11(2)13-9-15(12(3)4)19-16(10-13)18(20)14-7-5-6-8-17(14)21-19;15-8-2-4-12-10(6-8)13(19)9-5-7(14(16,17)18)1-3-11(9)20-12/h5-12H,1-4H3;1-6H
InChIKeyITNGFVAJDVDXPZ-UHFFFAOYSA-N
MW611.15 g/mol
LogP10.75
Rot. Bonds2

About 2-chloro-7-(trifluoromethyl)thioxanthen-9-one;2,4-di(propan-2-yl)thioxanthen-9-one

2-chloro-7-(trifluoromethyl)thioxanthen-9-one;2,4-di(propan-2-yl)thioxanthen-9-one (PubChem CID 70872237) has the molecular formula C33H26ClF3O2S2 and a molecular weight of 611.15 g/mol. Its IUPAC name is 2-chloro-7-(trifluoromethyl)thioxanthen-9-one;2,4-di(propan-2-yl)thioxanthen-9-one.

Molecular Properties

Compound Name2-chloro-7-(trifluoromethyl)thioxanthen-9-one;2,4-di(propan-2-yl)thioxanthen-9-one
PubChem CID70872237
Molecular FormulaC33H26ClF3O2S2
Molecular Weight611.15 g/mol
Exact Mass610.10
IUPAC Name2-chloro-7-(trifluoromethyl)thioxanthen-9-one;2,4-di(propan-2-yl)thioxanthen-9-one
SMILESCC(C)c1cc(C(C)C)c2sc3ccccc3c(=O)c2c1.O=c1c2cc(Cl)ccc2sc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C19H20OS.C14H6ClF3OS/c1-11(2)13-9-15(12(3)4)19-16(10-13)18(20)14-7-5-6-8-17(14)21-19;15-8-2-4-12-10(6-8)13(19)9-5-7(14(16,17)18)1-3-11(9)20-12/h5-12H,1-4H3;1-6H
InChIKeyITNGFVAJDVDXPZ-UHFFFAOYSA-N
XLogP10.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.15
LogP ≤ 510.75
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 2-chloro-7-(trifluoromethyl)thioxanthen-9-one;2,4-di(propan-2-yl)thioxanthen-9-one?
The IUPAC name of 2-chloro-7-(trifluoromethyl)thioxanthen-9-one;2,4-di(propan-2-yl)thioxanthen-9-one (CID 70872237) is 2-chloro-7-(trifluoromethyl)thioxanthen-9-one;2,4-di(propan-2-yl)thioxanthen-9-one.
What is the SMILES notation for 2-chloro-7-(trifluoromethyl)thioxanthen-9-one;2,4-di(propan-2-yl)thioxanthen-9-one?
The canonical SMILES for 2-chloro-7-(trifluoromethyl)thioxanthen-9-one;2,4-di(propan-2-yl)thioxanthen-9-one is CC(C)c1cc(C(C)C)c2sc3ccccc3c(=O)c2c1.O=c1c2cc(Cl)ccc2sc2ccc(C(F)(F)F)cc12.
What is the InChIKey of 2-chloro-7-(trifluoromethyl)thioxanthen-9-one;2,4-di(propan-2-yl)thioxanthen-9-one?
The InChIKey is ITNGFVAJDVDXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20OS.C14H6ClF3OS/c1-11(2)13-9-15(12(3)4)19-16(10-13)18(20)14-7-5-6-8-17(14)21-19;15-8-2-4-12-10(6-8)13(19)9-5-7(14(16,17)18)1-3-11(9)20-12/h5-12H,1-4H3;1-6H.
What are the key properties of 2-chloro-7-(trifluoromethyl)thioxanthen-9-one;2,4-di(propan-2-yl)thioxanthen-9-one?
2-chloro-7-(trifluoromethyl)thioxanthen-9-one;2,4-di(propan-2-yl)thioxanthen-9-one has a molecular weight of 611.15 g/mol, XLogP of 10.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-(trifluoromethyl)thioxanthen-9-one;2,4-di(propan-2-yl)thioxanthen-9-one is sourced from PubChem (CID 70872237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).