3-[2-methyl-4-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide

C16H17F3OS — CID 171974126

IUPAC3-[2-methyl-4-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
SMILESCc1cc(C(F)(F)F)ccc1C1=CC2CCCC(C1)S2=O
InChIInChI=1S/C16H17F3OS/c1-10-7-12(16(17,18)19)5-6-15(10)11-8-13-3-2-4-14(9-11)21(13)20/h5-8,13-14H,2-4,9H2,1H3
InChIKeyKTHIAHXTASQYKO-UHFFFAOYSA-N
MW314.37 g/mol
LogP4.47
Rot. Bonds1

About 3-[2-methyl-4-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide

3-[2-methyl-4-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide (PubChem CID 171974126) has the molecular formula C16H17F3OS and a molecular weight of 314.37 g/mol. Its IUPAC name is 3-[2-methyl-4-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide.

Molecular Properties

Compound Name3-[2-methyl-4-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
PubChem CID171974126
Molecular FormulaC16H17F3OS
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name3-[2-methyl-4-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
SMILESCc1cc(C(F)(F)F)ccc1C1=CC2CCCC(C1)S2=O
InChIInChI=1S/C16H17F3OS/c1-10-7-12(16(17,18)19)5-6-15(10)11-8-13-3-2-4-14(9-11)21(13)20/h5-8,13-14H,2-4,9H2,1H3
InChIKeyKTHIAHXTASQYKO-UHFFFAOYSA-N
XLogP4.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-[2-methyl-5-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
CID 171974124
3-[3,5-bis(trifluoromethyl)phenyl]-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide
CID 171972742
[2-methyl-5-(trifluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171949801
3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde
CID 102755549
3-[2-methoxy-4-(trifluoromethyl)phenyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide
CID 171973645
3-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
CID 171973438
9-oxo-3-[4-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171955758
1-[4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]ethanone
CID 102755531
2-methyl-1-phenyl-4-(trifluoromethyl)benzene;sulfanol
CID 174961722
5-[2-methyl-4-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
CID 102755517
cyclobutyl-[2-methyl-4-(trifluoromethyl)phenyl]methanol
CID 102751758
2-(2,4-dimethylphenyl)-5-(trifluoromethyl)benzaldehyde
CID 172649093

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide?
The IUPAC name of 3-[2-methyl-4-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide (CID 171974126) is 3-[2-methyl-4-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide.
What is the SMILES notation for 3-[2-methyl-4-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide?
The canonical SMILES for 3-[2-methyl-4-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide is Cc1cc(C(F)(F)F)ccc1C1=CC2CCCC(C1)S2=O.
What is the InChIKey of 3-[2-methyl-4-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide?
The InChIKey is KTHIAHXTASQYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3OS/c1-10-7-12(16(17,18)19)5-6-15(10)11-8-13-3-2-4-14(9-11)21(13)20/h5-8,13-14H,2-4,9H2,1H3.
What are the key properties of 3-[2-methyl-4-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide?
3-[2-methyl-4-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide has a molecular weight of 314.37 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide is sourced from PubChem (CID 171974126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).