4-chloro-5-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol

C8H6ClF3S — CID 143610174

IUPAC4-chloro-5-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol
SMILESFC(F)(F)C1=C(Cl)C=CC(S)C=C1
InChIInChI=1S/C8H6ClF3S/c9-7-4-2-5(13)1-3-6(7)8(10,11)12/h1-5,13H
InChIKeyBNHNKNHXAXGABX-UHFFFAOYSA-N
MW226.65 g/mol
LogP3.47
Rot. Bonds

About 4-chloro-5-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol

4-chloro-5-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol (PubChem CID 143610174) has the molecular formula C8H6ClF3S and a molecular weight of 226.65 g/mol. Its IUPAC name is 4-chloro-5-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol.

Molecular Properties

Compound Name4-chloro-5-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol
PubChem CID143610174
Molecular FormulaC8H6ClF3S
Molecular Weight226.65 g/mol
Exact Mass225.98
IUPAC Name4-chloro-5-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol
SMILESFC(F)(F)C1=C(Cl)C=CC(S)C=C1
InChIInChI=1S/C8H6ClF3S/c9-7-4-2-5(13)1-3-6(7)8(10,11)12/h1-5,13H
InChIKeyBNHNKNHXAXGABX-UHFFFAOYSA-N
XLogP3.47
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.65
LogP ≤ 53.47
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 4-chloro-5-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol?
The IUPAC name of 4-chloro-5-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol (CID 143610174) is 4-chloro-5-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol.
What is the SMILES notation for 4-chloro-5-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol?
The canonical SMILES for 4-chloro-5-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol is FC(F)(F)C1=C(Cl)C=CC(S)C=C1.
What is the InChIKey of 4-chloro-5-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol?
The InChIKey is BNHNKNHXAXGABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3S/c9-7-4-2-5(13)1-3-6(7)8(10,11)12/h1-5,13H.
What are the key properties of 4-chloro-5-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol?
4-chloro-5-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol has a molecular weight of 226.65 g/mol, XLogP of 3.47, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol is sourced from PubChem (CID 143610174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).