4-(trifluoromethoxy)benzenethiol

C7H5F3OS — CID 2777360

IUPAC4-(trifluoromethoxy)benzenethiol
SMILESFC(F)(F)Oc1ccc(S)cc1
InChIInChI=1S/C7H5F3OS/c8-7(9,10)11-5-1-3-6(12)4-2-5/h1-4,12H
InChIKeyJHVNSRJPBXPZJU-UHFFFAOYSA-N
MW194.18 g/mol
LogP2.87
Rot. Bonds1

About 4-(trifluoromethoxy)benzenethiol

4-(trifluoromethoxy)benzenethiol (PubChem CID 2777360) has the molecular formula C7H5F3OS and a molecular weight of 194.18 g/mol. Its IUPAC name is 4-(trifluoromethoxy)benzenethiol.

Molecular Properties

Compound Name4-(trifluoromethoxy)benzenethiol
PubChem CID2777360
Molecular FormulaC7H5F3OS
Molecular Weight194.18 g/mol
Exact Mass194.00
IUPAC Name4-(trifluoromethoxy)benzenethiol
SMILESFC(F)(F)Oc1ccc(S)cc1
InChIInChI=1S/C7H5F3OS/c8-7(9,10)11-5-1-3-6(12)4-2-5/h1-4,12H
InChIKeyJHVNSRJPBXPZJU-UHFFFAOYSA-N
XLogP2.87
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(trifluoromethoxy)benzenethiol?
The IUPAC name of 4-(trifluoromethoxy)benzenethiol (CID 2777360) is 4-(trifluoromethoxy)benzenethiol.
What is the SMILES notation for 4-(trifluoromethoxy)benzenethiol?
The canonical SMILES for 4-(trifluoromethoxy)benzenethiol is FC(F)(F)Oc1ccc(S)cc1.
What is the InChIKey of 4-(trifluoromethoxy)benzenethiol?
The InChIKey is JHVNSRJPBXPZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3OS/c8-7(9,10)11-5-1-3-6(12)4-2-5/h1-4,12H.
What are the key properties of 4-(trifluoromethoxy)benzenethiol?
4-(trifluoromethoxy)benzenethiol has a molecular weight of 194.18 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethoxy)benzenethiol is sourced from PubChem (CID 2777360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).