3-(8-thiabicyclo[3.2.1]oct-2-en-3-yl)-5-(trifluoromethyl)benzonitrile

C15H12F3NS — CID 171975286

IUPAC3-(8-thiabicyclo[3.2.1]oct-2-en-3-yl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C2=CC3CCC(C2)S3)cc(C(F)(F)F)c1
InChIInChI=1S/C15H12F3NS/c16-15(17,18)12-4-9(8-19)3-10(5-12)11-6-13-1-2-14(7-11)20-13/h3-6,13-14H,1-2,7H2
InChIKeyUASZDOOVWGMYES-UHFFFAOYSA-N
MW295.33 g/mol
LogP4.63
Rot. Bonds1

About 3-(8-thiabicyclo[3.2.1]oct-2-en-3-yl)-5-(trifluoromethyl)benzonitrile

3-(8-thiabicyclo[3.2.1]oct-2-en-3-yl)-5-(trifluoromethyl)benzonitrile (PubChem CID 171975286) has the molecular formula C15H12F3NS and a molecular weight of 295.33 g/mol. Its IUPAC name is 3-(8-thiabicyclo[3.2.1]oct-2-en-3-yl)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-(8-thiabicyclo[3.2.1]oct-2-en-3-yl)-5-(trifluoromethyl)benzonitrile
PubChem CID171975286
Molecular FormulaC15H12F3NS
Molecular Weight295.33 g/mol
Exact Mass295.06
IUPAC Name3-(8-thiabicyclo[3.2.1]oct-2-en-3-yl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C2=CC3CCC(C2)S3)cc(C(F)(F)F)c1
InChIInChI=1S/C15H12F3NS/c16-15(17,18)12-4-9(8-19)3-10(5-12)11-6-13-1-2-14(7-11)20-13/h3-6,13-14H,1-2,7H2
InChIKeyUASZDOOVWGMYES-UHFFFAOYSA-N
XLogP4.63
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(9-thiabicyclo[3.3.1]non-2-en-3-yl)-2-(trifluoromethyl)benzonitrile
CID 171973970
3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]benzonitrile
CID 165437699
3-(4-chlorophenyl)-5-(trifluoromethyl)benzonitrile
CID 122475491
3-(4-iodophenyl)-5-(trifluoromethyl)benzonitrile
CID 167515136
3-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)benzonitrile
CID 165437703
3-(cyclopropylmethoxy)-5-(trifluoromethyl)benzonitrile
CID 155293443
3-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)benzonitrile
CID 172990004
4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 11381476
3-(cyclopentylmethoxy)-5-(trifluoromethyl)benzonitrile
CID 122475704
3-[3,5-bis(trifluoromethyl)phenyl]-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide
CID 171972742
3-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)-5-(trifluoromethyl)benzonitrile
CID 171956682
7-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171974968

Frequently Asked Questions

What is the IUPAC name of 3-(8-thiabicyclo[3.2.1]oct-2-en-3-yl)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-(8-thiabicyclo[3.2.1]oct-2-en-3-yl)-5-(trifluoromethyl)benzonitrile (CID 171975286) is 3-(8-thiabicyclo[3.2.1]oct-2-en-3-yl)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-(8-thiabicyclo[3.2.1]oct-2-en-3-yl)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-(8-thiabicyclo[3.2.1]oct-2-en-3-yl)-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C2=CC3CCC(C2)S3)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(8-thiabicyclo[3.2.1]oct-2-en-3-yl)-5-(trifluoromethyl)benzonitrile?
The InChIKey is UASZDOOVWGMYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NS/c16-15(17,18)12-4-9(8-19)3-10(5-12)11-6-13-1-2-14(7-11)20-13/h3-6,13-14H,1-2,7H2.
What are the key properties of 3-(8-thiabicyclo[3.2.1]oct-2-en-3-yl)-5-(trifluoromethyl)benzonitrile?
3-(8-thiabicyclo[3.2.1]oct-2-en-3-yl)-5-(trifluoromethyl)benzonitrile has a molecular weight of 295.33 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-thiabicyclo[3.2.1]oct-2-en-3-yl)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171975286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).