O-(2,2,2-trifluoroethyl) methanethioate

C3H3F3OS — CID 87599536

IUPACO-(2,2,2-trifluoroethyl) methanethioate
SMILESFC(F)(F)COC=S
InChIInChI=1S/C3H3F3OS/c4-3(5,6)1-7-2-8/h2H,1H2
InChIKeyRYOVGKDSNFJRIH-UHFFFAOYSA-N
MW144.12 g/mol
LogP1.52
Rot. Bonds2

About O-(2,2,2-trifluoroethyl) methanethioate

O-(2,2,2-trifluoroethyl) methanethioate (PubChem CID 87599536) has the molecular formula C3H3F3OS and a molecular weight of 144.12 g/mol. Its IUPAC name is O-(2,2,2-trifluoroethyl) methanethioate.

Molecular Properties

Compound NameO-(2,2,2-trifluoroethyl) methanethioate
PubChem CID87599536
Molecular FormulaC3H3F3OS
Molecular Weight144.12 g/mol
Exact Mass143.99
IUPAC NameO-(2,2,2-trifluoroethyl) methanethioate
SMILESFC(F)(F)COC=S
InChIInChI=1S/C3H3F3OS/c4-3(5,6)1-7-2-8/h2H,1H2
InChIKeyRYOVGKDSNFJRIH-UHFFFAOYSA-N
XLogP1.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.12
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Potassium trifluoroethyl xanthate
CID 11745979
Sodium trifluoroethylxanthate
CID 101181625
2,2,2-trifluoroethoxymethanedithioic Acid
CID 11745980
2,2,2-Trifluoroethoxymethanethiol
CID 87296595
2,2-Difluoroethoxymethanethiol
CID 123157019
2-(Trifluoromethoxy)ethanethial
CID 123425551
O-(1,1,2-trifluoroethyl) methanethioate
CID 173117073
CID 102256303
CID 102256303

Frequently Asked Questions

What is the IUPAC name of O-(2,2,2-trifluoroethyl) methanethioate?
The IUPAC name of O-(2,2,2-trifluoroethyl) methanethioate (CID 87599536) is O-(2,2,2-trifluoroethyl) methanethioate.
What is the SMILES notation for O-(2,2,2-trifluoroethyl) methanethioate?
The canonical SMILES for O-(2,2,2-trifluoroethyl) methanethioate is FC(F)(F)COC=S.
What is the InChIKey of O-(2,2,2-trifluoroethyl) methanethioate?
The InChIKey is RYOVGKDSNFJRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3F3OS/c4-3(5,6)1-7-2-8/h2H,1H2.
What are the key properties of O-(2,2,2-trifluoroethyl) methanethioate?
O-(2,2,2-trifluoroethyl) methanethioate has a molecular weight of 144.12 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2,2,2-trifluoroethyl) methanethioate is sourced from PubChem (CID 87599536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).