3-(trifluoromethyl)cyclohexa-1,3-diene-1-thiol

C7H7F3S — CID 147037274

IUPAC3-(trifluoromethyl)cyclohexa-1,3-diene-1-thiol
SMILESFC(F)(F)C1=CCCC(S)=C1
InChIInChI=1S/C7H7F3S/c8-7(9,10)5-2-1-3-6(11)4-5/h2,4,11H,1,3H2
InChIKeyAYTDRYVCGCVRHP-UHFFFAOYSA-N
MW180.19 g/mol
LogP3.08
Rot. Bonds

About 3-(trifluoromethyl)cyclohexa-1,3-diene-1-thiol

3-(trifluoromethyl)cyclohexa-1,3-diene-1-thiol (PubChem CID 147037274) has the molecular formula C7H7F3S and a molecular weight of 180.19 g/mol. Its IUPAC name is 3-(trifluoromethyl)cyclohexa-1,3-diene-1-thiol.

Molecular Properties

Compound Name3-(trifluoromethyl)cyclohexa-1,3-diene-1-thiol
PubChem CID147037274
Molecular FormulaC7H7F3S
Molecular Weight180.19 g/mol
Exact Mass180.02
IUPAC Name3-(trifluoromethyl)cyclohexa-1,3-diene-1-thiol
SMILESFC(F)(F)C1=CCCC(S)=C1
InChIInChI=1S/C7H7F3S/c8-7(9,10)5-2-1-3-6(11)4-5/h2,4,11H,1,3H2
InChIKeyAYTDRYVCGCVRHP-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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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)cyclohexa-1,3-diene-1-thiol?
The IUPAC name of 3-(trifluoromethyl)cyclohexa-1,3-diene-1-thiol (CID 147037274) is 3-(trifluoromethyl)cyclohexa-1,3-diene-1-thiol.
What is the SMILES notation for 3-(trifluoromethyl)cyclohexa-1,3-diene-1-thiol?
The canonical SMILES for 3-(trifluoromethyl)cyclohexa-1,3-diene-1-thiol is FC(F)(F)C1=CCCC(S)=C1.
What is the InChIKey of 3-(trifluoromethyl)cyclohexa-1,3-diene-1-thiol?
The InChIKey is AYTDRYVCGCVRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3S/c8-7(9,10)5-2-1-3-6(11)4-5/h2,4,11H,1,3H2.
What are the key properties of 3-(trifluoromethyl)cyclohexa-1,3-diene-1-thiol?
3-(trifluoromethyl)cyclohexa-1,3-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 3-(trifluoromethyl)cyclohexa-1,3-diene-1-thiol is sourced from PubChem (CID 147037274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).