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

C7H7F3S — CID 156736220

IUPAC6-(trifluoromethyl)cyclohexa-2,4-diene-1-thiol
SMILESFC(F)(F)C1C=CC=CC1S
InChIInChI=1S/C7H7F3S/c8-7(9,10)5-3-1-2-4-6(5)11/h1-6,11H
InChIKeyJHTSECWOODYMNY-UHFFFAOYSA-N
MW180.19 g/mol
LogP2.59
Rot. Bonds

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

6-(trifluoromethyl)cyclohexa-2,4-diene-1-thiol (PubChem CID 156736220) has the molecular formula C7H7F3S and a molecular weight of 180.19 g/mol. Its IUPAC name is 6-(trifluoromethyl)cyclohexa-2,4-diene-1-thiol.

Molecular Properties

Compound Name6-(trifluoromethyl)cyclohexa-2,4-diene-1-thiol
PubChem CID156736220
Molecular FormulaC7H7F3S
Molecular Weight180.19 g/mol
Exact Mass180.02
IUPAC Name6-(trifluoromethyl)cyclohexa-2,4-diene-1-thiol
SMILESFC(F)(F)C1C=CC=CC1S
InChIInChI=1S/C7H7F3S/c8-7(9,10)5-3-1-2-4-6(5)11/h1-6,11H
InChIKeyJHTSECWOODYMNY-UHFFFAOYSA-N
XLogP2.59
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)cyclohexa-2,4-diene-1-thiol?
The IUPAC name of 6-(trifluoromethyl)cyclohexa-2,4-diene-1-thiol (CID 156736220) is 6-(trifluoromethyl)cyclohexa-2,4-diene-1-thiol.
What is the SMILES notation for 6-(trifluoromethyl)cyclohexa-2,4-diene-1-thiol?
The canonical SMILES for 6-(trifluoromethyl)cyclohexa-2,4-diene-1-thiol is FC(F)(F)C1C=CC=CC1S.
What is the InChIKey of 6-(trifluoromethyl)cyclohexa-2,4-diene-1-thiol?
The InChIKey is JHTSECWOODYMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3S/c8-7(9,10)5-3-1-2-4-6(5)11/h1-6,11H.
What are the key properties of 6-(trifluoromethyl)cyclohexa-2,4-diene-1-thiol?
6-(trifluoromethyl)cyclohexa-2,4-diene-1-thiol has a molecular weight of 180.19 g/mol, XLogP of 2.59, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)cyclohexa-2,4-diene-1-thiol is sourced from PubChem (CID 156736220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).