3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-8-thiabicyclo[3.2.1]octan-3-ol

C14H16F3NO2S — CID 171956558

IUPAC3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-8-thiabicyclo[3.2.1]octan-3-ol
SMILESCOc1ncc(C(F)(F)F)cc1C1(O)CC2CCC(C1)S2
InChIInChI=1S/C14H16F3NO2S/c1-20-12-11(4-8(7-18-12)14(15,16)17)13(19)5-9-2-3-10(6-13)21-9/h4,7,9-10,19H,2-3,5-6H2,1H3
InChIKeyYPJHNIMEUPQPRD-UHFFFAOYSA-N
MW319.35 g/mol
LogP3.35
Rot. Bonds2

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

3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-8-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171956558) has the molecular formula C14H16F3NO2S and a molecular weight of 319.35 g/mol. Its IUPAC name is 3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-8-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-8-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171956558
Molecular FormulaC14H16F3NO2S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-8-thiabicyclo[3.2.1]octan-3-ol
SMILESCOc1ncc(C(F)(F)F)cc1C1(O)CC2CCC(C1)S2
InChIInChI=1S/C14H16F3NO2S/c1-20-12-11(4-8(7-18-12)14(15,16)17)13(19)5-9-2-3-10(6-13)21-9/h4,7,9-10,19H,2-3,5-6H2,1H3
InChIKeyYPJHNIMEUPQPRD-UHFFFAOYSA-N
XLogP3.35
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-8-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 3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-8-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-8-thiabicyclo[3.2.1]octan-3-ol (CID 171956558) is 3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-8-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-8-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-8-thiabicyclo[3.2.1]octan-3-ol is COc1ncc(C(F)(F)F)cc1C1(O)CC2CCC(C1)S2.
What is the InChIKey of 3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-8-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is YPJHNIMEUPQPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2S/c1-20-12-11(4-8(7-18-12)14(15,16)17)13(19)5-9-2-3-10(6-13)21-9/h4,7,9-10,19H,2-3,5-6H2,1H3.
What are the key properties of 3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-8-thiabicyclo[3.2.1]octan-3-ol?
3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-8-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 319.35 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-8-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171956558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).