[methyl-oxo-[1-[6-(trifluoromethyl)-2-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide

C10H10F3N3OS — CID 138969678

IUPAC[methyl-oxo-[1-[6-(trifluoromethyl)-2-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide
SMILESCC(c1cccc(C(F)(F)F)n1)S(C)(=O)=NC#N
InChIInChI=1S/C10H10F3N3OS/c1-7(18(2,17)15-6-14)8-4-3-5-9(16-8)10(11,12)13/h3-5,7H,1-2H3
InChIKeyCAJZKOZNTDDOCT-UHFFFAOYSA-N
MW277.27 g/mol
LogP2.74
Rot. Bonds2

About [methyl-oxo-[1-[6-(trifluoromethyl)-2-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide

[methyl-oxo-[1-[6-(trifluoromethyl)-2-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide (PubChem CID 138969678) has the molecular formula C10H10F3N3OS and a molecular weight of 277.27 g/mol. Its IUPAC name is [methyl-oxo-[1-[6-(trifluoromethyl)-2-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[methyl-oxo-[1-[6-(trifluoromethyl)-2-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide
PubChem CID138969678
Molecular FormulaC10H10F3N3OS
Molecular Weight277.27 g/mol
Exact Mass277.05
IUPAC Name[methyl-oxo-[1-[6-(trifluoromethyl)-2-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide
SMILESCC(c1cccc(C(F)(F)F)n1)S(C)(=O)=NC#N
InChIInChI=1S/C10H10F3N3OS/c1-7(18(2,17)15-6-14)8-4-3-5-9(16-8)10(11,12)13/h3-5,7H,1-2H3
InChIKeyCAJZKOZNTDDOCT-UHFFFAOYSA-N
XLogP2.74
TPSA66.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [methyl-oxo-[1-[6-(trifluoromethyl)-2-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide?
The IUPAC name of [methyl-oxo-[1-[6-(trifluoromethyl)-2-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide (CID 138969678) is [methyl-oxo-[1-[6-(trifluoromethyl)-2-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [methyl-oxo-[1-[6-(trifluoromethyl)-2-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [methyl-oxo-[1-[6-(trifluoromethyl)-2-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide is CC(c1cccc(C(F)(F)F)n1)S(C)(=O)=NC#N.
What is the InChIKey of [methyl-oxo-[1-[6-(trifluoromethyl)-2-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide?
The InChIKey is CAJZKOZNTDDOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3OS/c1-7(18(2,17)15-6-14)8-4-3-5-9(16-8)10(11,12)13/h3-5,7H,1-2H3.
What are the key properties of [methyl-oxo-[1-[6-(trifluoromethyl)-2-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide?
[methyl-oxo-[1-[6-(trifluoromethyl)-2-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide has a molecular weight of 277.27 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-oxo-[1-[6-(trifluoromethyl)-2-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 138969678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).