3-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

C16H19F3O2S — CID 171964045

IUPAC3-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCc1cc(C(F)(F)F)cc(C2(O)CC3CCCC(C2)S3=O)c1
InChIInChI=1S/C16H19F3O2S/c1-10-5-11(7-12(6-10)16(17,18)19)15(20)8-13-3-2-4-14(9-15)22(13)21/h5-7,13-14,20H,2-4,8-9H2,1H3
InChIKeyKHNNKYAHRTXKPN-UHFFFAOYSA-N
MW332.39 g/mol
LogP3.67
Rot. Bonds1

About 3-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

3-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171964045) has the molecular formula C16H19F3O2S and a molecular weight of 332.39 g/mol. Its IUPAC name is 3-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171964045
Molecular FormulaC16H19F3O2S
Molecular Weight332.39 g/mol
Exact Mass332.11
IUPAC Name3-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCc1cc(C(F)(F)F)cc(C2(O)CC3CCCC(C2)S3=O)c1
InChIInChI=1S/C16H19F3O2S/c1-10-5-11(7-12(6-10)16(17,18)19)15(20)8-13-3-2-4-14(9-15)22(13)21/h5-7,13-14,20H,2-4,8-9H2,1H3
InChIKeyKHNNKYAHRTXKPN-UHFFFAOYSA-N
XLogP3.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (CID 171964045) is 3-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is Cc1cc(C(F)(F)F)cc(C2(O)CC3CCCC(C2)S3=O)c1.
What is the InChIKey of 3-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is KHNNKYAHRTXKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O2S/c1-10-5-11(7-12(6-10)16(17,18)19)15(20)8-13-3-2-4-14(9-15)22(13)21/h5-7,13-14,20H,2-4,8-9H2,1H3.
What are the key properties of 3-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
3-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 332.39 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171964045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).