methyl 4-isocyano-5-(trifluoromethyl)thiophene-2-carboxylate

C8H4F3NO2S — CID 166024127

IUPACmethyl 4-isocyano-5-(trifluoromethyl)thiophene-2-carboxylate
SMILES[C-]#[N+]c1cc(C(=O)OC)sc1C(F)(F)F
InChIInChI=1S/C8H4F3NO2S/c1-12-4-3-5(7(13)14-2)15-6(4)8(9,10)11/h3H,2H3
InChIKeySXUYKXBXNMEDHF-UHFFFAOYSA-N
MW235.19 g/mol
LogP3.10
Rot. Bonds1

About methyl 4-isocyano-5-(trifluoromethyl)thiophene-2-carboxylate

methyl 4-isocyano-5-(trifluoromethyl)thiophene-2-carboxylate (PubChem CID 166024127) has the molecular formula C8H4F3NO2S and a molecular weight of 235.19 g/mol. Its IUPAC name is methyl 4-isocyano-5-(trifluoromethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-isocyano-5-(trifluoromethyl)thiophene-2-carboxylate
PubChem CID166024127
Molecular FormulaC8H4F3NO2S
Molecular Weight235.19 g/mol
Exact Mass234.99
IUPAC Namemethyl 4-isocyano-5-(trifluoromethyl)thiophene-2-carboxylate
SMILES[C-]#[N+]c1cc(C(=O)OC)sc1C(F)(F)F
InChIInChI=1S/C8H4F3NO2S/c1-12-4-3-5(7(13)14-2)15-6(4)8(9,10)11/h3H,2H3
InChIKeySXUYKXBXNMEDHF-UHFFFAOYSA-N
XLogP3.10
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-isocyano-5-(trifluoromethyl)thiophene-2-carboxylate?
The IUPAC name of methyl 4-isocyano-5-(trifluoromethyl)thiophene-2-carboxylate (CID 166024127) is methyl 4-isocyano-5-(trifluoromethyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-isocyano-5-(trifluoromethyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 4-isocyano-5-(trifluoromethyl)thiophene-2-carboxylate is [C-]#[N+]c1cc(C(=O)OC)sc1C(F)(F)F.
What is the InChIKey of methyl 4-isocyano-5-(trifluoromethyl)thiophene-2-carboxylate?
The InChIKey is SXUYKXBXNMEDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO2S/c1-12-4-3-5(7(13)14-2)15-6(4)8(9,10)11/h3H,2H3.
What are the key properties of methyl 4-isocyano-5-(trifluoromethyl)thiophene-2-carboxylate?
methyl 4-isocyano-5-(trifluoromethyl)thiophene-2-carboxylate has a molecular weight of 235.19 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-isocyano-5-(trifluoromethyl)thiophene-2-carboxylate is sourced from PubChem (CID 166024127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).