3-[2-methyl-5-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide

C16H17F3OS — CID 171974124

IUPAC3-[2-methyl-5-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
SMILESCc1ccc(C(F)(F)F)cc1C1=CC2CCCC(C1)S2=O
InChIInChI=1S/C16H17F3OS/c1-10-5-6-12(16(17,18)19)9-15(10)11-7-13-3-2-4-14(8-11)21(13)20/h5-7,9,13-14H,2-4,8H2,1H3
InChIKeyZAUTVSZCZSGKPQ-UHFFFAOYSA-N
MW314.37 g/mol
LogP4.47
Rot. Bonds1

About 3-[2-methyl-5-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide

3-[2-methyl-5-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide (PubChem CID 171974124) has the molecular formula C16H17F3OS and a molecular weight of 314.37 g/mol. Its IUPAC name is 3-[2-methyl-5-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide.

Molecular Properties

Compound Name3-[2-methyl-5-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
PubChem CID171974124
Molecular FormulaC16H17F3OS
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name3-[2-methyl-5-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
SMILESCc1ccc(C(F)(F)F)cc1C1=CC2CCCC(C1)S2=O
InChIInChI=1S/C16H17F3OS/c1-10-5-6-12(16(17,18)19)9-15(10)11-7-13-3-2-4-14(8-11)21(13)20/h5-7,9,13-14H,2-4,8H2,1H3
InChIKeyZAUTVSZCZSGKPQ-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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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-5-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide?
The IUPAC name of 3-[2-methyl-5-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide (CID 171974124) is 3-[2-methyl-5-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide.
What is the SMILES notation for 3-[2-methyl-5-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide?
The canonical SMILES for 3-[2-methyl-5-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide is Cc1ccc(C(F)(F)F)cc1C1=CC2CCCC(C1)S2=O.
What is the InChIKey of 3-[2-methyl-5-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide?
The InChIKey is ZAUTVSZCZSGKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3OS/c1-10-5-6-12(16(17,18)19)9-15(10)11-7-13-3-2-4-14(8-11)21(13)20/h5-7,9,13-14H,2-4,8H2,1H3.
What are the key properties of 3-[2-methyl-5-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide?
3-[2-methyl-5-(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-5-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide is sourced from PubChem (CID 171974124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).