5-(trifluoromethyl)-1,7-dihydrodibenzothiophen-5-ium

C13H10F3S+ — CID 163342340

IUPAC5-(trifluoromethyl)-1,7-dihydrodibenzothiophen-5-ium
SMILESFC(F)(F)[s+]1c2c(c3c1=CC=CC3)C=CCC=2
InChIInChI=1S/C13H10F3S/c14-13(15,16)17-11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1-3,6-8H,4-5H2/q+1
InChIKeyUQCPTLPIICZCIB-UHFFFAOYSA-N
MW255.28 g/mol
LogP3.00
Rot. Bonds

About 5-(trifluoromethyl)-1,7-dihydrodibenzothiophen-5-ium

5-(trifluoromethyl)-1,7-dihydrodibenzothiophen-5-ium (PubChem CID 163342340) has the molecular formula C13H10F3S+ and a molecular weight of 255.28 g/mol. Its IUPAC name is 5-(trifluoromethyl)-1,7-dihydrodibenzothiophen-5-ium.

Molecular Properties

Compound Name5-(trifluoromethyl)-1,7-dihydrodibenzothiophen-5-ium
PubChem CID163342340
Molecular FormulaC13H10F3S+
Molecular Weight255.28 g/mol
Exact Mass255.04
IUPAC Name5-(trifluoromethyl)-1,7-dihydrodibenzothiophen-5-ium
SMILESFC(F)(F)[s+]1c2c(c3c1=CC=CC3)C=CCC=2
InChIInChI=1S/C13H10F3S/c14-13(15,16)17-11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1-3,6-8H,4-5H2/q+1
InChIKeyUQCPTLPIICZCIB-UHFFFAOYSA-N
XLogP3.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-(trifluoromethyl)-1,7-dihydrodibenzothiophen-5-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-Dimethylidene-5-(2,2,2-trifluoroethyl)thiophene
CID 123768284
2-Ethylidene-3-methylidene-5-(2,2,2-trifluoroethyl)thiophene
CID 123823833
5-[(Z)-3,3,3-trifluoroprop-1-enyl]-5,6-dihydro-1-benzothiophene
CID 134184955
5-(2,2-Difluoropropyl)-2-methylidene-3-propan-2-ylidenethiophene
CID 134364769
5-(Fluoromethyl)-5-[1-(fluoromethyl)cyclohexa-2,4-dien-1-yl]sulfanylcyclohexa-1,3-diene
CID 139914125
5-(4,5-Difluoro-6-methylidenecyclohexa-2,4-dien-1-yl)sulfanyl-1,2-difluoro-6-methylidenecyclohexa-1,3-diene
CID 141168975
1-(2-Methylbut-3-en-2-ylsulfanyl)-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 143964347
4,4,5,5,6,6,7,7-octafluoro-3H-dibenzothiophene
CID 169082627
1-(trifluoromethyl)-1H-dibenzothiophen-5-ium
CID 87956761
2-(2,2,2-Trifluoroethylidene)-1-benzothiophen-1-ium
CID 102326512
2-(2,2,2-Trifluoroethylidene)-1-benzothiophen-1-ium
CID 102326513
2-(Trifluoromethyl)-5,6-dihydro-1-benzothiophene
CID 152325903

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-1,7-dihydrodibenzothiophen-5-ium?
The IUPAC name of 5-(trifluoromethyl)-1,7-dihydrodibenzothiophen-5-ium (CID 163342340) is 5-(trifluoromethyl)-1,7-dihydrodibenzothiophen-5-ium.
What is the SMILES notation for 5-(trifluoromethyl)-1,7-dihydrodibenzothiophen-5-ium?
The canonical SMILES for 5-(trifluoromethyl)-1,7-dihydrodibenzothiophen-5-ium is FC(F)(F)[s+]1c2c(c3c1=CC=CC3)C=CCC=2.
What is the InChIKey of 5-(trifluoromethyl)-1,7-dihydrodibenzothiophen-5-ium?
The InChIKey is UQCPTLPIICZCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3S/c14-13(15,16)17-11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1-3,6-8H,4-5H2/q+1.
What are the key properties of 5-(trifluoromethyl)-1,7-dihydrodibenzothiophen-5-ium?
5-(trifluoromethyl)-1,7-dihydrodibenzothiophen-5-ium has a molecular weight of 255.28 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-1,7-dihydrodibenzothiophen-5-ium is sourced from PubChem (CID 163342340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).