8,8-dioxo-3-[(2,3,6-trifluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol

C14H15F3O3S — CID 171955657

IUPAC8,8-dioxo-3-[(2,3,6-trifluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1(=O)C2CCC1CC(O)(Cc1c(F)ccc(F)c1F)C2
InChIInChI=1S/C14H15F3O3S/c15-11-3-4-12(16)13(17)10(11)7-14(18)5-8-1-2-9(6-14)21(8,19)20/h3-4,8-9,18H,1-2,5-7H2
InChIKeyABRIGZGVBXWOOF-UHFFFAOYSA-N
MW320.33 g/mol
LogP2.12
Rot. Bonds2

About 8,8-dioxo-3-[(2,3,6-trifluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol

8,8-dioxo-3-[(2,3,6-trifluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171955657) has the molecular formula C14H15F3O3S and a molecular weight of 320.33 g/mol. Its IUPAC name is 8,8-dioxo-3-[(2,3,6-trifluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8,8-dioxo-3-[(2,3,6-trifluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171955657
Molecular FormulaC14H15F3O3S
Molecular Weight320.33 g/mol
Exact Mass320.07
IUPAC Name8,8-dioxo-3-[(2,3,6-trifluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1(=O)C2CCC1CC(O)(Cc1c(F)ccc(F)c1F)C2
InChIInChI=1S/C14H15F3O3S/c15-11-3-4-12(16)13(17)10(11)7-14(18)5-8-1-2-9(6-14)21(8,19)20/h3-4,8-9,18H,1-2,5-7H2
InChIKeyABRIGZGVBXWOOF-UHFFFAOYSA-N
XLogP2.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8,8-dioxo-3-[(2,3,6-trifluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8,8-dioxo-3-[(2,3,6-trifluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol (CID 171955657) is 8,8-dioxo-3-[(2,3,6-trifluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8,8-dioxo-3-[(2,3,6-trifluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8,8-dioxo-3-[(2,3,6-trifluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol is O=S1(=O)C2CCC1CC(O)(Cc1c(F)ccc(F)c1F)C2.
What is the InChIKey of 8,8-dioxo-3-[(2,3,6-trifluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is ABRIGZGVBXWOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O3S/c15-11-3-4-12(16)13(17)10(11)7-14(18)5-8-1-2-9(6-14)21(8,19)20/h3-4,8-9,18H,1-2,5-7H2.
What are the key properties of 8,8-dioxo-3-[(2,3,6-trifluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol?
8,8-dioxo-3-[(2,3,6-trifluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 320.33 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dioxo-3-[(2,3,6-trifluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171955657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).