3-[3-methoxy-4-(trifluoromethyl)phenyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol

C15H17F3O3S — CID 171956959

IUPAC3-[3-methoxy-4-(trifluoromethyl)phenyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESCOc1cc(C2(O)CC3CCC(C2)S3=O)ccc1C(F)(F)F
InChIInChI=1S/C15H17F3O3S/c1-21-13-6-9(2-5-12(13)15(16,17)18)14(19)7-10-3-4-11(8-14)22(10)20/h2,5-6,10-11,19H,3-4,7-8H2,1H3
InChIKeyYXIRPDGHLMDWNV-UHFFFAOYSA-N
MW334.36 g/mol
LogP2.98
Rot. Bonds2

About 3-[3-methoxy-4-(trifluoromethyl)phenyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol

3-[3-methoxy-4-(trifluoromethyl)phenyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171956959) has the molecular formula C15H17F3O3S and a molecular weight of 334.36 g/mol. Its IUPAC name is 3-[3-methoxy-4-(trifluoromethyl)phenyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-[3-methoxy-4-(trifluoromethyl)phenyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171956959
Molecular FormulaC15H17F3O3S
Molecular Weight334.36 g/mol
Exact Mass334.09
IUPAC Name3-[3-methoxy-4-(trifluoromethyl)phenyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESCOc1cc(C2(O)CC3CCC(C2)S3=O)ccc1C(F)(F)F
InChIInChI=1S/C15H17F3O3S/c1-21-13-6-9(2-5-12(13)15(16,17)18)14(19)7-10-3-4-11(8-14)22(10)20/h2,5-6,10-11,19H,3-4,7-8H2,1H3
InChIKeyYXIRPDGHLMDWNV-UHFFFAOYSA-N
XLogP2.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-oxo-3-(3,4,5-trimethoxyphenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171956759
3-(6-methoxynaphthalen-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171957356
4-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)benzonitrile
CID 171956743
benzyl 3-hydroxy-3-[3-methoxy-4-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956966
3-[4-methoxy-3-(trifluoromethyl)phenyl]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171957019
9-oxo-3-[4-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171955758
3-(2-fluoro-6-methoxyphenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171961468
8-oxo-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171953820
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171963019
3-[(3-fluoro-4-methoxyphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171955063
3-(3-fluoro-5-methoxyphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171961576
3-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171964045

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(trifluoromethyl)phenyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-[3-methoxy-4-(trifluoromethyl)phenyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol (CID 171956959) is 3-[3-methoxy-4-(trifluoromethyl)phenyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-[3-methoxy-4-(trifluoromethyl)phenyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-[3-methoxy-4-(trifluoromethyl)phenyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol is COc1cc(C2(O)CC3CCC(C2)S3=O)ccc1C(F)(F)F.
What is the InChIKey of 3-[3-methoxy-4-(trifluoromethyl)phenyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is YXIRPDGHLMDWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O3S/c1-21-13-6-9(2-5-12(13)15(16,17)18)14(19)7-10-3-4-11(8-14)22(10)20/h2,5-6,10-11,19H,3-4,7-8H2,1H3.
What are the key properties of 3-[3-methoxy-4-(trifluoromethyl)phenyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
3-[3-methoxy-4-(trifluoromethyl)phenyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 334.36 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-(trifluoromethyl)phenyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171956959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).