3-(trifluoromethyl)-3H-dithiole

C4H3F3S2 — CID 150653614

IUPAC3-(trifluoromethyl)-3H-dithiole
SMILESFC(F)(F)C1C=CSS1
InChIInChI=1S/C4H3F3S2/c5-4(6,7)3-1-2-8-9-3/h1-3H
InChIKeyJCKBBWIZFQWWPR-UHFFFAOYSA-N
MW172.20 g/mol
LogP2.83
Rot. Bonds

About 3-(trifluoromethyl)-3H-dithiole

3-(trifluoromethyl)-3H-dithiole (PubChem CID 150653614) has the molecular formula C4H3F3S2 and a molecular weight of 172.20 g/mol. Its IUPAC name is 3-(trifluoromethyl)-3H-dithiole.

Molecular Properties

Compound Name3-(trifluoromethyl)-3H-dithiole
PubChem CID150653614
Molecular FormulaC4H3F3S2
Molecular Weight172.20 g/mol
Exact Mass171.96
IUPAC Name3-(trifluoromethyl)-3H-dithiole
SMILESFC(F)(F)C1C=CSS1
InChIInChI=1S/C4H3F3S2/c5-4(6,7)3-1-2-8-9-3/h1-3H
InChIKeyJCKBBWIZFQWWPR-UHFFFAOYSA-N
XLogP2.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(trifluoromethyl)-3H-dithiole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-3H-dithiole?
The IUPAC name of 3-(trifluoromethyl)-3H-dithiole (CID 150653614) is 3-(trifluoromethyl)-3H-dithiole.
What is the SMILES notation for 3-(trifluoromethyl)-3H-dithiole?
The canonical SMILES for 3-(trifluoromethyl)-3H-dithiole is FC(F)(F)C1C=CSS1.
What is the InChIKey of 3-(trifluoromethyl)-3H-dithiole?
The InChIKey is JCKBBWIZFQWWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F3S2/c5-4(6,7)3-1-2-8-9-3/h1-3H.
What are the key properties of 3-(trifluoromethyl)-3H-dithiole?
3-(trifluoromethyl)-3H-dithiole has a molecular weight of 172.20 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-3H-dithiole is sourced from PubChem (CID 150653614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).