1-(trifluoromethoxy)ethanethiol

C3H5F3OS — CID 173032122

IUPAC1-(trifluoromethoxy)ethanethiol
SMILESCC(S)OC(F)(F)F
InChIInChI=1S/C3H5F3OS/c1-2(8)7-3(4,5)6/h2,8H,1H3
InChIKeyGSENPTOLHSBWFB-UHFFFAOYSA-N
MW146.13 g/mol
LogP1.80
Rot. Bonds1

About 1-(trifluoromethoxy)ethanethiol

1-(trifluoromethoxy)ethanethiol (PubChem CID 173032122) has the molecular formula C3H5F3OS and a molecular weight of 146.13 g/mol. Its IUPAC name is 1-(trifluoromethoxy)ethanethiol.

Molecular Properties

Compound Name1-(trifluoromethoxy)ethanethiol
PubChem CID173032122
Molecular FormulaC3H5F3OS
Molecular Weight146.13 g/mol
Exact Mass146.00
IUPAC Name1-(trifluoromethoxy)ethanethiol
SMILESCC(S)OC(F)(F)F
InChIInChI=1S/C3H5F3OS/c1-2(8)7-3(4,5)6/h2,8H,1H3
InChIKeyGSENPTOLHSBWFB-UHFFFAOYSA-N
XLogP1.80
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.13
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethoxy)ethanethiol?
The IUPAC name of 1-(trifluoromethoxy)ethanethiol (CID 173032122) is 1-(trifluoromethoxy)ethanethiol.
What is the SMILES notation for 1-(trifluoromethoxy)ethanethiol?
The canonical SMILES for 1-(trifluoromethoxy)ethanethiol is CC(S)OC(F)(F)F.
What is the InChIKey of 1-(trifluoromethoxy)ethanethiol?
The InChIKey is GSENPTOLHSBWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5F3OS/c1-2(8)7-3(4,5)6/h2,8H,1H3.
What are the key properties of 1-(trifluoromethoxy)ethanethiol?
1-(trifluoromethoxy)ethanethiol has a molecular weight of 146.13 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethoxy)ethanethiol is sourced from PubChem (CID 173032122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).