9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethyl)phenyl]methanone

C16H17F3OS — CID 171941524

IUPAC9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)C1CC2CCCC(C1)S2
InChIInChI=1S/C16H17F3OS/c17-16(18,19)14-7-2-1-6-13(14)15(20)10-8-11-4-3-5-12(9-10)21-11/h1-2,6-7,10-12H,3-5,8-9H2
InChIKeyGZCIHIFJVGDLHO-UHFFFAOYSA-N
MW314.37 g/mol
LogP4.95
Rot. Bonds2

About 9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethyl)phenyl]methanone

9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 171941524) has the molecular formula C16H17F3OS and a molecular weight of 314.37 g/mol. Its IUPAC name is 9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethyl)phenyl]methanone
PubChem CID171941524
Molecular FormulaC16H17F3OS
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)C1CC2CCCC(C1)S2
InChIInChI=1S/C16H17F3OS/c17-16(18,19)14-7-2-1-6-13(14)15(20)10-8-11-4-3-5-12(9-10)21-11/h1-2,6-7,10-12H,3-5,8-9H2
InChIKeyGZCIHIFJVGDLHO-UHFFFAOYSA-N
XLogP4.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cyclobutyl-[2-(trifluoromethyl)phenyl]methanone
CID 24724140
cyclopropyl-[2-(trifluoromethyl)phenyl]methanone
CID 24724101
9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethoxy)phenyl]methanone
CID 171949300
(2-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171943261
7-bicyclo[4.1.0]heptanyl-[2-(trifluoromethyl)phenyl]methanone
CID 114971292
pyrrolidin-3-yl-[2-(trifluoromethyl)phenyl]methanone
CID 116568380
(2-phenylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171943252
9-azabicyclo[3.3.1]nonan-3-yl-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 171949569
(4-methoxynaphthalen-1-yl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171943186
9-thiabicyclo[3.3.1]nonan-3-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 171942661
cyclopentyl 2-(trifluoromethyl)benzoate
CID 599391
[3,5-bis(trifluoromethyl)phenyl]-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171939629

Frequently Asked Questions

What is the IUPAC name of 9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of 9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethyl)phenyl]methanone (CID 171941524) is 9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for 9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for 9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethyl)phenyl]methanone is O=C(c1ccccc1C(F)(F)F)C1CC2CCCC(C1)S2.
What is the InChIKey of 9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is GZCIHIFJVGDLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3OS/c17-16(18,19)14-7-2-1-6-13(14)15(20)10-8-11-4-3-5-12(9-10)21-11/h1-2,6-7,10-12H,3-5,8-9H2.
What are the key properties of 9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethyl)phenyl]methanone?
9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 314.37 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 171941524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).