5-(trifluoromethyl)-1,2,3,4,5a,6,9,9a-octahydrodibenzothiophen-5-ium

C13H16F3S+ — CID 162565498

IUPAC5-(trifluoromethyl)-1,2,3,4,5a,6,9,9a-octahydrodibenzothiophen-5-ium
SMILESFC(F)(F)[S+]1C2=C(CCCC2)C2CC=CCC21
InChIInChI=1S/C13H16F3S/c14-13(15,16)17-11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1,3,9,11H,2,4-8H2/q+1
InChIKeyMKJDROQMNWTEII-UHFFFAOYSA-N
MW261.33 g/mol
LogP4.30
Rot. Bonds

About 5-(trifluoromethyl)-1,2,3,4,5a,6,9,9a-octahydrodibenzothiophen-5-ium

5-(trifluoromethyl)-1,2,3,4,5a,6,9,9a-octahydrodibenzothiophen-5-ium (PubChem CID 162565498) has the molecular formula C13H16F3S+ and a molecular weight of 261.33 g/mol. Its IUPAC name is 5-(trifluoromethyl)-1,2,3,4,5a,6,9,9a-octahydrodibenzothiophen-5-ium.

Molecular Properties

Compound Name5-(trifluoromethyl)-1,2,3,4,5a,6,9,9a-octahydrodibenzothiophen-5-ium
PubChem CID162565498
Molecular FormulaC13H16F3S+
Molecular Weight261.33 g/mol
Exact Mass261.09
IUPAC Name5-(trifluoromethyl)-1,2,3,4,5a,6,9,9a-octahydrodibenzothiophen-5-ium
SMILESFC(F)(F)[S+]1C2=C(CCCC2)C2CC=CCC21
InChIInChI=1S/C13H16F3S/c14-13(15,16)17-11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1,3,9,11H,2,4-8H2/q+1
InChIKeyMKJDROQMNWTEII-UHFFFAOYSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(4-Butylcyclohex-3-en-1-yl)sulfanyl-1,3-bis(trifluoromethyl)cyclohexene
CID 167148380
1,2,3,4,7,8,9,9a-Octahydrodibenzothiophene
CID 132204595
7-Methyl-1,2,3,4,5a,9a-hexahydrodibenzothiophene
CID 132264773
1,2,3,4,5a,8,9,9a-Octahydrodibenzothiophene
CID 135218215
1,2,3,4,4a,5a,6,7,8,9b-Decahydrodibenzothiophene
CID 135218339
(8Z)-2-cyclopent-3-en-1-yl-8-ethylidenethionane
CID 139372756
1,2,3,4,5a,9a-Hexahydrodibenzothiophene
CID 156185273

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-1,2,3,4,5a,6,9,9a-octahydrodibenzothiophen-5-ium?
The IUPAC name of 5-(trifluoromethyl)-1,2,3,4,5a,6,9,9a-octahydrodibenzothiophen-5-ium (CID 162565498) is 5-(trifluoromethyl)-1,2,3,4,5a,6,9,9a-octahydrodibenzothiophen-5-ium.
What is the SMILES notation for 5-(trifluoromethyl)-1,2,3,4,5a,6,9,9a-octahydrodibenzothiophen-5-ium?
The canonical SMILES for 5-(trifluoromethyl)-1,2,3,4,5a,6,9,9a-octahydrodibenzothiophen-5-ium is FC(F)(F)[S+]1C2=C(CCCC2)C2CC=CCC21.
What is the InChIKey of 5-(trifluoromethyl)-1,2,3,4,5a,6,9,9a-octahydrodibenzothiophen-5-ium?
The InChIKey is MKJDROQMNWTEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3S/c14-13(15,16)17-11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1,3,9,11H,2,4-8H2/q+1.
What are the key properties of 5-(trifluoromethyl)-1,2,3,4,5a,6,9,9a-octahydrodibenzothiophen-5-ium?
5-(trifluoromethyl)-1,2,3,4,5a,6,9,9a-octahydrodibenzothiophen-5-ium has a molecular weight of 261.33 g/mol, XLogP of 4.30, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-1,2,3,4,5a,6,9,9a-octahydrodibenzothiophen-5-ium is sourced from PubChem (CID 162565498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).