2-(trifluoromethoxy)ethanethiol

C3H5F3OS — CID 87205814

IUPAC2-(trifluoromethoxy)ethanethiol
SMILESFC(F)(F)OCCS
InChIInChI=1S/C3H5F3OS/c4-3(5,6)7-1-2-8/h8H,1-2H2
InChIKeyXBNOIOPIRIRSFJ-UHFFFAOYSA-N
MW146.13 g/mol
LogP1.45
Rot. Bonds2

About 2-(trifluoromethoxy)ethanethiol

2-(trifluoromethoxy)ethanethiol (PubChem CID 87205814) has the molecular formula C3H5F3OS and a molecular weight of 146.13 g/mol. Its IUPAC name is 2-(trifluoromethoxy)ethanethiol.

Molecular Properties

Compound Name2-(trifluoromethoxy)ethanethiol
PubChem CID87205814
Molecular FormulaC3H5F3OS
Molecular Weight146.13 g/mol
Exact Mass146.00
IUPAC Name2-(trifluoromethoxy)ethanethiol
SMILESFC(F)(F)OCCS
InChIInChI=1S/C3H5F3OS/c4-3(5,6)7-1-2-8/h8H,1-2H2
InChIKeyXBNOIOPIRIRSFJ-UHFFFAOYSA-N
XLogP1.45
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.13
LogP ≤ 51.45
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 2-(trifluoromethoxy)ethanethiol?
The IUPAC name of 2-(trifluoromethoxy)ethanethiol (CID 87205814) is 2-(trifluoromethoxy)ethanethiol.
What is the SMILES notation for 2-(trifluoromethoxy)ethanethiol?
The canonical SMILES for 2-(trifluoromethoxy)ethanethiol is FC(F)(F)OCCS.
What is the InChIKey of 2-(trifluoromethoxy)ethanethiol?
The InChIKey is XBNOIOPIRIRSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5F3OS/c4-3(5,6)7-1-2-8/h8H,1-2H2.
What are the key properties of 2-(trifluoromethoxy)ethanethiol?
2-(trifluoromethoxy)ethanethiol has a molecular weight of 146.13 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethoxy)ethanethiol is sourced from PubChem (CID 87205814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).