9-thiabicyclo[3.3.1]nonan-3-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone

C17H19F3O2S — CID 171942661

IUPAC9-thiabicyclo[3.3.1]nonan-3-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCC(F)(F)F)cc1)C1CC2CCCC(C1)S2
InChIInChI=1S/C17H19F3O2S/c18-17(19,20)10-22-13-6-4-11(5-7-13)16(21)12-8-14-2-1-3-15(9-12)23-14/h4-7,12,14-15H,1-3,8-10H2
InChIKeyXQFRBCULENSXCJ-UHFFFAOYSA-N
MW344.40 g/mol
LogP4.87
Rot. Bonds4

About 9-thiabicyclo[3.3.1]nonan-3-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone

9-thiabicyclo[3.3.1]nonan-3-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone (PubChem CID 171942661) has the molecular formula C17H19F3O2S and a molecular weight of 344.40 g/mol. Its IUPAC name is 9-thiabicyclo[3.3.1]nonan-3-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone.

Molecular Properties

Compound Name9-thiabicyclo[3.3.1]nonan-3-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
PubChem CID171942661
Molecular FormulaC17H19F3O2S
Molecular Weight344.40 g/mol
Exact Mass344.11
IUPAC Name9-thiabicyclo[3.3.1]nonan-3-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCC(F)(F)F)cc1)C1CC2CCCC(C1)S2
InChIInChI=1S/C17H19F3O2S/c18-17(19,20)10-22-13-6-4-11(5-7-13)16(21)12-8-14-2-1-3-15(9-12)23-14/h4-7,12,14-15H,1-3,8-10H2
InChIKeyXQFRBCULENSXCJ-UHFFFAOYSA-N
XLogP4.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-ethoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171946948
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 171942646
[3-methoxy-5-(trifluoromethyl)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171942736
(4-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171943286
[3,5-bis(trifluoromethyl)phenyl]-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171939629
(4-propan-2-yloxyphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171940602
9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethyl)phenyl]methanone
CID 171941524
(3-methoxy-4-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947071
[3-(difluoromethoxy)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171940487
(4-hydroxyphenyl)-[1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidin-4-yl]methanone
CID 86827290
(3-propoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171940735
cyclohexyl-[4-(trifluoromethoxy)phenyl]methanone
CID 114962182

Frequently Asked Questions

What is the IUPAC name of 9-thiabicyclo[3.3.1]nonan-3-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone?
The IUPAC name of 9-thiabicyclo[3.3.1]nonan-3-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone (CID 171942661) is 9-thiabicyclo[3.3.1]nonan-3-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone.
What is the SMILES notation for 9-thiabicyclo[3.3.1]nonan-3-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone?
The canonical SMILES for 9-thiabicyclo[3.3.1]nonan-3-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone is O=C(c1ccc(OCC(F)(F)F)cc1)C1CC2CCCC(C1)S2.
What is the InChIKey of 9-thiabicyclo[3.3.1]nonan-3-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone?
The InChIKey is XQFRBCULENSXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3O2S/c18-17(19,20)10-22-13-6-4-11(5-7-13)16(21)12-8-14-2-1-3-15(9-12)23-14/h4-7,12,14-15H,1-3,8-10H2.
What are the key properties of 9-thiabicyclo[3.3.1]nonan-3-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone?
9-thiabicyclo[3.3.1]nonan-3-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone has a molecular weight of 344.40 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-thiabicyclo[3.3.1]nonan-3-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone is sourced from PubChem (CID 171942661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).