3-[(2S)-1-methylsulfanylpropan-2-yl]imino-4-(trifluoromethyl)-2-benzofuran-1-one

C13H12F3NO2S — CID 58370574

IUPAC3-[(2S)-1-methylsulfanylpropan-2-yl]imino-4-(trifluoromethyl)-2-benzofuran-1-one
SMILESCSC[C@H](C)/N=C1\OC(=O)c2cccc(C(F)(F)F)c21
InChIInChI=1S/C13H12F3NO2S/c1-7(6-20-2)17-11-10-8(12(18)19-11)4-3-5-9(10)13(14,15)16/h3-5,7H,6H2,1-2H3/b17-11-/t7-/m0/s1
InChIKeySSTGVCGPROGXRP-DGQPLJEMSA-N
MW303.31 g/mol
LogP3.37
Rot. Bonds3

About 3-[(2S)-1-methylsulfanylpropan-2-yl]imino-4-(trifluoromethyl)-2-benzofuran-1-one

3-[(2S)-1-methylsulfanylpropan-2-yl]imino-4-(trifluoromethyl)-2-benzofuran-1-one (PubChem CID 58370574) has the molecular formula C13H12F3NO2S and a molecular weight of 303.31 g/mol. Its IUPAC name is 3-[(2S)-1-methylsulfanylpropan-2-yl]imino-4-(trifluoromethyl)-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[(2S)-1-methylsulfanylpropan-2-yl]imino-4-(trifluoromethyl)-2-benzofuran-1-one
PubChem CID58370574
Molecular FormulaC13H12F3NO2S
Molecular Weight303.31 g/mol
Exact Mass303.05
IUPAC Name3-[(2S)-1-methylsulfanylpropan-2-yl]imino-4-(trifluoromethyl)-2-benzofuran-1-one
SMILESCSC[C@H](C)/N=C1\OC(=O)c2cccc(C(F)(F)F)c21
InChIInChI=1S/C13H12F3NO2S/c1-7(6-20-2)17-11-10-8(12(18)19-11)4-3-5-9(10)13(14,15)16/h3-5,7H,6H2,1-2H3/b17-11-/t7-/m0/s1
InChIKeySSTGVCGPROGXRP-DGQPLJEMSA-N
XLogP3.37
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-methylsulfanylpropan-2-yl]imino-4-(trifluoromethyl)-2-benzofuran-1-one?
The IUPAC name of 3-[(2S)-1-methylsulfanylpropan-2-yl]imino-4-(trifluoromethyl)-2-benzofuran-1-one (CID 58370574) is 3-[(2S)-1-methylsulfanylpropan-2-yl]imino-4-(trifluoromethyl)-2-benzofuran-1-one.
What is the SMILES notation for 3-[(2S)-1-methylsulfanylpropan-2-yl]imino-4-(trifluoromethyl)-2-benzofuran-1-one?
The canonical SMILES for 3-[(2S)-1-methylsulfanylpropan-2-yl]imino-4-(trifluoromethyl)-2-benzofuran-1-one is CSC[C@H](C)/N=C1\OC(=O)c2cccc(C(F)(F)F)c21.
What is the InChIKey of 3-[(2S)-1-methylsulfanylpropan-2-yl]imino-4-(trifluoromethyl)-2-benzofuran-1-one?
The InChIKey is SSTGVCGPROGXRP-DGQPLJEMSA-N. The full InChI is InChI=1S/C13H12F3NO2S/c1-7(6-20-2)17-11-10-8(12(18)19-11)4-3-5-9(10)13(14,15)16/h3-5,7H,6H2,1-2H3/b17-11-/t7-/m0/s1.
What are the key properties of 3-[(2S)-1-methylsulfanylpropan-2-yl]imino-4-(trifluoromethyl)-2-benzofuran-1-one?
3-[(2S)-1-methylsulfanylpropan-2-yl]imino-4-(trifluoromethyl)-2-benzofuran-1-one has a molecular weight of 303.31 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-methylsulfanylpropan-2-yl]imino-4-(trifluoromethyl)-2-benzofuran-1-one is sourced from PubChem (CID 58370574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).