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

C15H14F6O3S — CID 171953846

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1(=O)C2CCC1CC(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C15H14F6O3S/c16-14(17,18)9-3-8(4-10(5-9)15(19,20)21)13(22)6-11-1-2-12(7-13)25(11,23)24/h3-5,11-12,22H,1-2,6-7H2
InChIKeyDWRAUDNWBGBGAZ-UHFFFAOYSA-N
MW388.33 g/mol
LogP3.65
Rot. Bonds1

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

3-[3,5-bis(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171953846) has the molecular formula C15H14F6O3S and a molecular weight of 388.33 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171953846
Molecular FormulaC15H14F6O3S
Molecular Weight388.33 g/mol
Exact Mass388.06
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1(=O)C2CCC1CC(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C15H14F6O3S/c16-14(17,18)9-3-8(4-10(5-9)15(19,20)21)13(22)6-11-1-2-12(7-13)25(11,23)24/h3-5,11-12,22H,1-2,6-7H2
InChIKeyDWRAUDNWBGBGAZ-UHFFFAOYSA-N
XLogP3.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol (CID 171953846) is 3-[3,5-bis(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol is O=S1(=O)C2CCC1CC(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is DWRAUDNWBGBGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F6O3S/c16-14(17,18)9-3-8(4-10(5-9)15(19,20)21)13(22)6-11-1-2-12(7-13)25(11,23)24/h3-5,11-12,22H,1-2,6-7H2.
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
3-[3,5-bis(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 388.33 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171953846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).