6-(trifluoromethyl)cyclohexa-2,4-diene-1-thione

C7H5F3S — CID 151722500

IUPAC6-(trifluoromethyl)cyclohexa-2,4-diene-1-thione
SMILESFC(F)(F)C1C=CC=CC1=S
InChIInChI=1S/C7H5F3S/c8-7(9,10)5-3-1-2-4-6(5)11/h1-5H
InChIKeyRIWNIADQYSXNLR-UHFFFAOYSA-N
MW178.18 g/mol
LogP2.66
Rot. Bonds

About 6-(trifluoromethyl)cyclohexa-2,4-diene-1-thione

6-(trifluoromethyl)cyclohexa-2,4-diene-1-thione (PubChem CID 151722500) has the molecular formula C7H5F3S and a molecular weight of 178.18 g/mol. Its IUPAC name is 6-(trifluoromethyl)cyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name6-(trifluoromethyl)cyclohexa-2,4-diene-1-thione
PubChem CID151722500
Molecular FormulaC7H5F3S
Molecular Weight178.18 g/mol
Exact Mass178.01
IUPAC Name6-(trifluoromethyl)cyclohexa-2,4-diene-1-thione
SMILESFC(F)(F)C1C=CC=CC1=S
InChIInChI=1S/C7H5F3S/c8-7(9,10)5-3-1-2-4-6(5)11/h1-5H
InChIKeyRIWNIADQYSXNLR-UHFFFAOYSA-N
XLogP2.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)cyclohexa-2,4-diene-1-thione?
The IUPAC name of 6-(trifluoromethyl)cyclohexa-2,4-diene-1-thione (CID 151722500) is 6-(trifluoromethyl)cyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 6-(trifluoromethyl)cyclohexa-2,4-diene-1-thione?
The canonical SMILES for 6-(trifluoromethyl)cyclohexa-2,4-diene-1-thione is FC(F)(F)C1C=CC=CC1=S.
What is the InChIKey of 6-(trifluoromethyl)cyclohexa-2,4-diene-1-thione?
The InChIKey is RIWNIADQYSXNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3S/c8-7(9,10)5-3-1-2-4-6(5)11/h1-5H.
What are the key properties of 6-(trifluoromethyl)cyclohexa-2,4-diene-1-thione?
6-(trifluoromethyl)cyclohexa-2,4-diene-1-thione has a molecular weight of 178.18 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)cyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 151722500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).