10,10-dioxo-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]thioxanthen-9-one

C16H7F3N2O4S — CID 10786002

IUPAC10,10-dioxo-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]thioxanthen-9-one
SMILESO=C1c2ccccc2S(=O)(=O)c2cc(-c3nnc(C(F)(F)F)o3)ccc21
InChIInChI=1S/C16H7F3N2O4S/c17-16(18,19)15-21-20-14(25-15)8-5-6-10-12(7-8)26(23,24)11-4-2-1-3-9(11)13(10)22/h1-7H
InChIKeyFAWYGGSBADLZNA-UHFFFAOYSA-N
MW380.30 g/mol
LogP3.13
Rot. Bonds1

About 10,10-dioxo-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]thioxanthen-9-one

10,10-dioxo-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]thioxanthen-9-one (PubChem CID 10786002) has the molecular formula C16H7F3N2O4S and a molecular weight of 380.30 g/mol. Its IUPAC name is 10,10-dioxo-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]thioxanthen-9-one.

Molecular Properties

Compound Name10,10-dioxo-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]thioxanthen-9-one
PubChem CID10786002
Molecular FormulaC16H7F3N2O4S
Molecular Weight380.30 g/mol
Exact Mass380.01
IUPAC Name10,10-dioxo-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]thioxanthen-9-one
SMILESO=C1c2ccccc2S(=O)(=O)c2cc(-c3nnc(C(F)(F)F)o3)ccc21
InChIInChI=1S/C16H7F3N2O4S/c17-16(18,19)15-21-20-14(25-15)8-5-6-10-12(7-8)26(23,24)11-4-2-1-3-9(11)13(10)22/h1-7H
InChIKeyFAWYGGSBADLZNA-UHFFFAOYSA-N
XLogP3.13
TPSA90.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.30
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10,10-dioxo-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]thioxanthen-9-one?
The IUPAC name of 10,10-dioxo-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]thioxanthen-9-one (CID 10786002) is 10,10-dioxo-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]thioxanthen-9-one.
What is the SMILES notation for 10,10-dioxo-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]thioxanthen-9-one?
The canonical SMILES for 10,10-dioxo-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]thioxanthen-9-one is O=C1c2ccccc2S(=O)(=O)c2cc(-c3nnc(C(F)(F)F)o3)ccc21.
What is the InChIKey of 10,10-dioxo-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]thioxanthen-9-one?
The InChIKey is FAWYGGSBADLZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F3N2O4S/c17-16(18,19)15-21-20-14(25-15)8-5-6-10-12(7-8)26(23,24)11-4-2-1-3-9(11)13(10)22/h1-7H.
What are the key properties of 10,10-dioxo-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]thioxanthen-9-one?
10,10-dioxo-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]thioxanthen-9-one has a molecular weight of 380.30 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dioxo-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]thioxanthen-9-one is sourced from PubChem (CID 10786002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).