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

C7H5F3S — CID 163643500

IUPAC4-(trifluoromethyl)cyclohexa-2,4-diene-1-thione
SMILESFC(F)(F)C1=CCC(=S)C=C1
InChIInChI=1S/C7H5F3S/c8-7(9,10)5-1-3-6(11)4-2-5/h1-3H,4H2
InChIKeyIGHOZKCFDNBPDT-UHFFFAOYSA-N
MW178.18 g/mol
LogP2.80
Rot. Bonds

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

4-(trifluoromethyl)cyclohexa-2,4-diene-1-thione (PubChem CID 163643500) has the molecular formula C7H5F3S and a molecular weight of 178.18 g/mol. Its IUPAC name is 4-(trifluoromethyl)cyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name4-(trifluoromethyl)cyclohexa-2,4-diene-1-thione
PubChem CID163643500
Molecular FormulaC7H5F3S
Molecular Weight178.18 g/mol
Exact Mass178.01
IUPAC Name4-(trifluoromethyl)cyclohexa-2,4-diene-1-thione
SMILESFC(F)(F)C1=CCC(=S)C=C1
InChIInChI=1S/C7H5F3S/c8-7(9,10)5-1-3-6(11)4-2-5/h1-3H,4H2
InChIKeyIGHOZKCFDNBPDT-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
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 4-(trifluoromethyl)cyclohexa-2,4-diene-1-thione?
The IUPAC name of 4-(trifluoromethyl)cyclohexa-2,4-diene-1-thione (CID 163643500) is 4-(trifluoromethyl)cyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 4-(trifluoromethyl)cyclohexa-2,4-diene-1-thione?
The canonical SMILES for 4-(trifluoromethyl)cyclohexa-2,4-diene-1-thione is FC(F)(F)C1=CCC(=S)C=C1.
What is the InChIKey of 4-(trifluoromethyl)cyclohexa-2,4-diene-1-thione?
The InChIKey is IGHOZKCFDNBPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3S/c8-7(9,10)5-1-3-6(11)4-2-5/h1-3H,4H2.
What are the key properties of 4-(trifluoromethyl)cyclohexa-2,4-diene-1-thione?
4-(trifluoromethyl)cyclohexa-2,4-diene-1-thione has a molecular weight of 178.18 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)cyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 163643500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).