3-[3-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol

C14H15F3OS — CID 171955702

IUPAC3-[3-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2cccc(C(F)(F)F)c2)CC2CCC(C1)S2
InChIInChI=1S/C14H15F3OS/c15-14(16,17)10-3-1-2-9(6-10)13(18)7-11-4-5-12(8-13)19-11/h1-3,6,11-12,18H,4-5,7-8H2
InChIKeyIMUZHBBMUBJUKI-UHFFFAOYSA-N
MW288.33 g/mol
LogP3.95
Rot. Bonds1

About 3-[3-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol

3-[3-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171955702) has the molecular formula C14H15F3OS and a molecular weight of 288.33 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171955702
Molecular FormulaC14H15F3OS
Molecular Weight288.33 g/mol
Exact Mass288.08
IUPAC Name3-[3-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2cccc(C(F)(F)F)c2)CC2CCC(C1)S2
InChIInChI=1S/C14H15F3OS/c15-14(16,17)10-3-1-2-9(6-10)13(18)7-11-4-5-12(8-13)19-11/h1-3,6,11-12,18H,4-5,7-8H2
InChIKeyIMUZHBBMUBJUKI-UHFFFAOYSA-N
XLogP3.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol (CID 171955702) is 3-[3-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol is OC1(c2cccc(C(F)(F)F)c2)CC2CCC(C1)S2.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is IMUZHBBMUBJUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3OS/c15-14(16,17)10-3-1-2-9(6-10)13(18)7-11-4-5-12(8-13)19-11/h1-3,6,11-12,18H,4-5,7-8H2.
What are the key properties of 3-[3-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol?
3-[3-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 288.33 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171955702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).