O-ethyl (1-acetamido-2,2,2-trifluoroethyl)sulfanylmethanethioate

C7H10F3NO2S2 — CID 10445367

IUPACO-ethyl (1-acetamido-2,2,2-trifluoroethyl)sulfanylmethanethioate
SMILESCCOC(=S)SC(NC(C)=O)C(F)(F)F
InChIInChI=1S/C7H10F3NO2S2/c1-3-13-6(14)15-5(7(8,9)10)11-4(2)12/h5H,3H2,1-2H3,(H,11,12)
InChIKeyFRMVBPVKBPFTST-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.07
Rot. Bonds3

About O-ethyl (1-acetamido-2,2,2-trifluoroethyl)sulfanylmethanethioate

O-ethyl (1-acetamido-2,2,2-trifluoroethyl)sulfanylmethanethioate (PubChem CID 10445367) has the molecular formula C7H10F3NO2S2 and a molecular weight of 261.29 g/mol. Its IUPAC name is O-ethyl (1-acetamido-2,2,2-trifluoroethyl)sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl (1-acetamido-2,2,2-trifluoroethyl)sulfanylmethanethioate
PubChem CID10445367
Molecular FormulaC7H10F3NO2S2
Molecular Weight261.29 g/mol
Exact Mass261.01
IUPAC NameO-ethyl (1-acetamido-2,2,2-trifluoroethyl)sulfanylmethanethioate
SMILESCCOC(=S)SC(NC(C)=O)C(F)(F)F
InChIInChI=1S/C7H10F3NO2S2/c1-3-13-6(14)15-5(7(8,9)10)11-4(2)12/h5H,3H2,1-2H3,(H,11,12)
InChIKeyFRMVBPVKBPFTST-UHFFFAOYSA-N
XLogP2.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl (1-acetamido-2,2,2-trifluoroethyl)sulfanylmethanethioate?
The IUPAC name of O-ethyl (1-acetamido-2,2,2-trifluoroethyl)sulfanylmethanethioate (CID 10445367) is O-ethyl (1-acetamido-2,2,2-trifluoroethyl)sulfanylmethanethioate.
What is the SMILES notation for O-ethyl (1-acetamido-2,2,2-trifluoroethyl)sulfanylmethanethioate?
The canonical SMILES for O-ethyl (1-acetamido-2,2,2-trifluoroethyl)sulfanylmethanethioate is CCOC(=S)SC(NC(C)=O)C(F)(F)F.
What is the InChIKey of O-ethyl (1-acetamido-2,2,2-trifluoroethyl)sulfanylmethanethioate?
The InChIKey is FRMVBPVKBPFTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO2S2/c1-3-13-6(14)15-5(7(8,9)10)11-4(2)12/h5H,3H2,1-2H3,(H,11,12).
What are the key properties of O-ethyl (1-acetamido-2,2,2-trifluoroethyl)sulfanylmethanethioate?
O-ethyl (1-acetamido-2,2,2-trifluoroethyl)sulfanylmethanethioate has a molecular weight of 261.29 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl (1-acetamido-2,2,2-trifluoroethyl)sulfanylmethanethioate is sourced from PubChem (CID 10445367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).