8,8-dioxo-3-[5-(trifluoromethyl)-2-pyridinyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol

C13H14F3NO3S — CID 171954420

IUPAC8,8-dioxo-3-[5-(trifluoromethyl)-2-pyridinyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1(=O)C2CCC1CC(O)(c1ccc(C(F)(F)F)cn1)C2
InChIInChI=1S/C13H14F3NO3S/c14-13(15,16)8-1-4-11(17-7-8)12(18)5-9-2-3-10(6-12)21(9,19)20/h1,4,7,9-10,18H,2-3,5-6H2
InChIKeyFVPGXSLWHMHHSJ-UHFFFAOYSA-N
MW321.32 g/mol
LogP2.03
Rot. Bonds1

About 8,8-dioxo-3-[5-(trifluoromethyl)-2-pyridinyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol

8,8-dioxo-3-[5-(trifluoromethyl)-2-pyridinyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171954420) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is 8,8-dioxo-3-[5-(trifluoromethyl)-2-pyridinyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8,8-dioxo-3-[5-(trifluoromethyl)-2-pyridinyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171954420
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC Name8,8-dioxo-3-[5-(trifluoromethyl)-2-pyridinyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1(=O)C2CCC1CC(O)(c1ccc(C(F)(F)F)cn1)C2
InChIInChI=1S/C13H14F3NO3S/c14-13(15,16)8-1-4-11(17-7-8)12(18)5-9-2-3-10(6-12)21(9,19)20/h1,4,7,9-10,18H,2-3,5-6H2
InChIKeyFVPGXSLWHMHHSJ-UHFFFAOYSA-N
XLogP2.03
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8,8-dioxo-3-[5-(trifluoromethyl)-2-pyridinyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol 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 8,8-dioxo-3-[5-(trifluoromethyl)-2-pyridinyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8,8-dioxo-3-[5-(trifluoromethyl)-2-pyridinyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol (CID 171954420) is 8,8-dioxo-3-[5-(trifluoromethyl)-2-pyridinyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8,8-dioxo-3-[5-(trifluoromethyl)-2-pyridinyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8,8-dioxo-3-[5-(trifluoromethyl)-2-pyridinyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol is O=S1(=O)C2CCC1CC(O)(c1ccc(C(F)(F)F)cn1)C2.
What is the InChIKey of 8,8-dioxo-3-[5-(trifluoromethyl)-2-pyridinyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is FVPGXSLWHMHHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3S/c14-13(15,16)8-1-4-11(17-7-8)12(18)5-9-2-3-10(6-12)21(9,19)20/h1,4,7,9-10,18H,2-3,5-6H2.
What are the key properties of 8,8-dioxo-3-[5-(trifluoromethyl)-2-pyridinyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol?
8,8-dioxo-3-[5-(trifluoromethyl)-2-pyridinyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 321.32 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dioxo-3-[5-(trifluoromethyl)-2-pyridinyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171954420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).