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

C12H12F3NO2S2 — CID 141224381

IUPACO-ethyl (1-benzamido-2,2,2-trifluoroethyl)sulfanylmethanethioate
SMILESCCOC(=S)SC(NC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO2S2/c1-2-18-11(19)20-10(12(13,14)15)16-9(17)8-6-4-3-5-7-8/h3-7,10H,2H2,1H3,(H,16,17)
InChIKeyFGXATXKXQGDKGS-UHFFFAOYSA-N
MW323.36 g/mol
LogP3.36
Rot. Bonds4

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

O-ethyl (1-benzamido-2,2,2-trifluoroethyl)sulfanylmethanethioate (PubChem CID 141224381) has the molecular formula C12H12F3NO2S2 and a molecular weight of 323.36 g/mol. Its IUPAC name is O-ethyl (1-benzamido-2,2,2-trifluoroethyl)sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl (1-benzamido-2,2,2-trifluoroethyl)sulfanylmethanethioate
PubChem CID141224381
Molecular FormulaC12H12F3NO2S2
Molecular Weight323.36 g/mol
Exact Mass323.03
IUPAC NameO-ethyl (1-benzamido-2,2,2-trifluoroethyl)sulfanylmethanethioate
SMILESCCOC(=S)SC(NC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO2S2/c1-2-18-11(19)20-10(12(13,14)15)16-9(17)8-6-4-3-5-7-8/h3-7,10H,2H2,1H3,(H,16,17)
InChIKeyFGXATXKXQGDKGS-UHFFFAOYSA-N
XLogP3.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.36
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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Related Compounds

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CID 51669902
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CID 2303395
ethyl 2-benzamido-3-tert-butylsulfanylpropanoate
CID 68746269
O-ethyl (2-benzamido-2-oxoethyl)sulfanylmethanethioate
CID 101207713
O-ethyl phenacylsulfanylmethanethioate
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ethyl 2-benzamido-4-methylpentanoate
CID 12773376
diethyl 3,4-diacetyl-2,5-dibenzamidohex-3-enedioate
CID 138392491
3-benzamido-4,4,4-trifluorobutanoic acid
CID 3487458
(4-benzamido-5,5,5-trifluoropentyl) acetate;methane
CID 157327798
ethyl (2S,3R)-3-benzamido-2-methylbutanoate
CID 162414540
(Z)-2-benzamido-4-ethoxycarbonyl-6,6,6-trifluorohex-4-enoic acid
CID 43810994
1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-benzamido-3,3-dimethylbutanoate
CID 132837205

Frequently Asked Questions

What is the IUPAC name of O-ethyl (1-benzamido-2,2,2-trifluoroethyl)sulfanylmethanethioate?
The IUPAC name of O-ethyl (1-benzamido-2,2,2-trifluoroethyl)sulfanylmethanethioate (CID 141224381) is O-ethyl (1-benzamido-2,2,2-trifluoroethyl)sulfanylmethanethioate.
What is the SMILES notation for O-ethyl (1-benzamido-2,2,2-trifluoroethyl)sulfanylmethanethioate?
The canonical SMILES for O-ethyl (1-benzamido-2,2,2-trifluoroethyl)sulfanylmethanethioate is CCOC(=S)SC(NC(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of O-ethyl (1-benzamido-2,2,2-trifluoroethyl)sulfanylmethanethioate?
The InChIKey is FGXATXKXQGDKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2S2/c1-2-18-11(19)20-10(12(13,14)15)16-9(17)8-6-4-3-5-7-8/h3-7,10H,2H2,1H3,(H,16,17).
What are the key properties of O-ethyl (1-benzamido-2,2,2-trifluoroethyl)sulfanylmethanethioate?
O-ethyl (1-benzamido-2,2,2-trifluoroethyl)sulfanylmethanethioate has a molecular weight of 323.36 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl (1-benzamido-2,2,2-trifluoroethyl)sulfanylmethanethioate is sourced from PubChem (CID 141224381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).