1-sulfanylethyl 2,2,2-trifluoroacetate

C4H5F3O2S — CID 57124785

IUPAC1-sulfanylethyl 2,2,2-trifluoroacetate
SMILESCC(S)OC(=O)C(F)(F)F
InChIInChI=1S/C4H5F3O2S/c1-2(10)9-3(8)4(5,6)7/h2,10H,1H3
InChIKeyKBBHDFKOUPSKLY-UHFFFAOYSA-N
MW174.14 g/mol
LogP1.37
Rot. Bonds1

About 1-sulfanylethyl 2,2,2-trifluoroacetate

1-sulfanylethyl 2,2,2-trifluoroacetate (PubChem CID 57124785) has the molecular formula C4H5F3O2S and a molecular weight of 174.14 g/mol. Its IUPAC name is 1-sulfanylethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-sulfanylethyl 2,2,2-trifluoroacetate
PubChem CID57124785
Molecular FormulaC4H5F3O2S
Molecular Weight174.14 g/mol
Exact Mass174.00
IUPAC Name1-sulfanylethyl 2,2,2-trifluoroacetate
SMILESCC(S)OC(=O)C(F)(F)F
InChIInChI=1S/C4H5F3O2S/c1-2(10)9-3(8)4(5,6)7/h2,10H,1H3
InChIKeyKBBHDFKOUPSKLY-UHFFFAOYSA-N
XLogP1.37
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.14
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-sulfanylethyl 2,2,2-trifluoroacetate?
The IUPAC name of 1-sulfanylethyl 2,2,2-trifluoroacetate (CID 57124785) is 1-sulfanylethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-sulfanylethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1-sulfanylethyl 2,2,2-trifluoroacetate is CC(S)OC(=O)C(F)(F)F.
What is the InChIKey of 1-sulfanylethyl 2,2,2-trifluoroacetate?
The InChIKey is KBBHDFKOUPSKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3O2S/c1-2(10)9-3(8)4(5,6)7/h2,10H,1H3.
What are the key properties of 1-sulfanylethyl 2,2,2-trifluoroacetate?
1-sulfanylethyl 2,2,2-trifluoroacetate has a molecular weight of 174.14 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 57124785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).