[4-(trifluoromethoxy)phenyl]methanethiol

C8H7F3OS — CID 2777262

IUPAC[4-(trifluoromethoxy)phenyl]methanethiol
SMILESFC(F)(F)Oc1ccc(CS)cc1
InChIInChI=1S/C8H7F3OS/c9-8(10,11)12-7-3-1-6(5-13)2-4-7/h1-4,13H,5H2
InChIKeyVWLQXXSOXQNHJM-UHFFFAOYSA-N
MW208.20 g/mol
LogP3.02
Rot. Bonds2

About [4-(trifluoromethoxy)phenyl]methanethiol

[4-(trifluoromethoxy)phenyl]methanethiol (PubChem CID 2777262) has the molecular formula C8H7F3OS and a molecular weight of 208.20 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl]methanethiol.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl]methanethiol
PubChem CID2777262
Molecular FormulaC8H7F3OS
Molecular Weight208.20 g/mol
Exact Mass208.02
IUPAC Name[4-(trifluoromethoxy)phenyl]methanethiol
SMILESFC(F)(F)Oc1ccc(CS)cc1
InChIInChI=1S/C8H7F3OS/c9-8(10,11)12-7-3-1-6(5-13)2-4-7/h1-4,13H,5H2
InChIKeyVWLQXXSOXQNHJM-UHFFFAOYSA-N
XLogP3.02
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.20
LogP ≤ 53.02
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)phenyl]methanethiol?
The IUPAC name of [4-(trifluoromethoxy)phenyl]methanethiol (CID 2777262) is [4-(trifluoromethoxy)phenyl]methanethiol.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl]methanethiol?
The canonical SMILES for [4-(trifluoromethoxy)phenyl]methanethiol is FC(F)(F)Oc1ccc(CS)cc1.
What is the InChIKey of [4-(trifluoromethoxy)phenyl]methanethiol?
The InChIKey is VWLQXXSOXQNHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3OS/c9-8(10,11)12-7-3-1-6(5-13)2-4-7/h1-4,13H,5H2.
What are the key properties of [4-(trifluoromethoxy)phenyl]methanethiol?
[4-(trifluoromethoxy)phenyl]methanethiol has a molecular weight of 208.20 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl]methanethiol is sourced from PubChem (CID 2777262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).