6-(trifluoromethyl)cyclohexa-1,5-diene-1-thiol

C7H7F3S — CID 144800511

IUPAC6-(trifluoromethyl)cyclohexa-1,5-diene-1-thiol
SMILESFC(F)(F)C1=CCCC=C1S
InChIInChI=1S/C7H7F3S/c8-7(9,10)5-3-1-2-4-6(5)11/h3-4,11H,1-2H2
InChIKeyAGXXZGUGKJEKTI-UHFFFAOYSA-N
MW180.19 g/mol
LogP3.08
Rot. Bonds

About 6-(trifluoromethyl)cyclohexa-1,5-diene-1-thiol

6-(trifluoromethyl)cyclohexa-1,5-diene-1-thiol (PubChem CID 144800511) has the molecular formula C7H7F3S and a molecular weight of 180.19 g/mol. Its IUPAC name is 6-(trifluoromethyl)cyclohexa-1,5-diene-1-thiol.

Molecular Properties

Compound Name6-(trifluoromethyl)cyclohexa-1,5-diene-1-thiol
PubChem CID144800511
Molecular FormulaC7H7F3S
Molecular Weight180.19 g/mol
Exact Mass180.02
IUPAC Name6-(trifluoromethyl)cyclohexa-1,5-diene-1-thiol
SMILESFC(F)(F)C1=CCCC=C1S
InChIInChI=1S/C7H7F3S/c8-7(9,10)5-3-1-2-4-6(5)11/h3-4,11H,1-2H2
InChIKeyAGXXZGUGKJEKTI-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(Trifluoromethyl)cyclohexa-2,4-diene-1-thione
CID 21612471
2-(Trifluoromethyl)cyclohexa-2,4-diene-1-thione
CID 88624352
6-Fluorocyclohexa-1,5-diene-1-thiol
CID 118057075
(3Z)-5-(trifluoromethyl)hexa-1,3,5-triene-2-thiol
CID 142046007
S-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]thiohydroxylamine
CID 144873646
[6-(Trifluoromethyl)cyclohexa-1,5-dien-1-yl] thiohypochlorite
CID 145433791
4,4-Difluorocyclohexa-1,5-diene-1-thiol
CID 157648996
4-(Trifluoromethyl)cyclohexa-2,4-diene-1-thione
CID 163643500
3,4,5-Trifluorocyclohexa-1,3-diene-1-thiol
CID 163763310
3,4-Difluorocyclohexa-1,3-diene-1-thiol
CID 164097410
2,6-Difluorocyclohexa-1,5-diene-1-thiol
CID 143945188
3,6-Difluorocyclohexa-1,5-diene-1-thiol
CID 144212389

Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)cyclohexa-1,5-diene-1-thiol?
The IUPAC name of 6-(trifluoromethyl)cyclohexa-1,5-diene-1-thiol (CID 144800511) is 6-(trifluoromethyl)cyclohexa-1,5-diene-1-thiol.
What is the SMILES notation for 6-(trifluoromethyl)cyclohexa-1,5-diene-1-thiol?
The canonical SMILES for 6-(trifluoromethyl)cyclohexa-1,5-diene-1-thiol is FC(F)(F)C1=CCCC=C1S.
What is the InChIKey of 6-(trifluoromethyl)cyclohexa-1,5-diene-1-thiol?
The InChIKey is AGXXZGUGKJEKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3S/c8-7(9,10)5-3-1-2-4-6(5)11/h3-4,11H,1-2H2.
What are the key properties of 6-(trifluoromethyl)cyclohexa-1,5-diene-1-thiol?
6-(trifluoromethyl)cyclohexa-1,5-diene-1-thiol has a molecular weight of 180.19 g/mol, XLogP of 3.08, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)cyclohexa-1,5-diene-1-thiol is sourced from PubChem (CID 144800511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).