2,2,2-trifluoroethoxymethanethiol

C3H5F3OS — CID 87296595

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

About 2,2,2-trifluoroethoxymethanethiol

2,2,2-trifluoroethoxymethanethiol (PubChem CID 87296595) has the molecular formula C3H5F3OS and a molecular weight of 146.13 g/mol. Its IUPAC name is 2,2,2-trifluoroethoxymethanethiol.

Molecular Properties

Compound Name2,2,2-trifluoroethoxymethanethiol
PubChem CID87296595
Molecular FormulaC3H5F3OS
Molecular Weight146.13 g/mol
Exact Mass146.00
IUPAC Name2,2,2-trifluoroethoxymethanethiol
SMILESFC(F)(F)COCS
InChIInChI=1S/C3H5F3OS/c4-3(5,6)1-7-2-8/h8H,1-2H2
InChIKeyXUBZLUFOXZWHFC-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': '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 2,2,2-trifluoroethoxymethanethiol?
The IUPAC name of 2,2,2-trifluoroethoxymethanethiol (CID 87296595) is 2,2,2-trifluoroethoxymethanethiol.
What is the SMILES notation for 2,2,2-trifluoroethoxymethanethiol?
The canonical SMILES for 2,2,2-trifluoroethoxymethanethiol is FC(F)(F)COCS.
What is the InChIKey of 2,2,2-trifluoroethoxymethanethiol?
The InChIKey is XUBZLUFOXZWHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5F3OS/c4-3(5,6)1-7-2-8/h8H,1-2H2.
What are the key properties of 2,2,2-trifluoroethoxymethanethiol?
2,2,2-trifluoroethoxymethanethiol 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 2,2,2-trifluoroethoxymethanethiol is sourced from PubChem (CID 87296595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).