[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide

C10H10F3N3OS — CID 59218617

IUPAC[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide
SMILESCS(=O)(CCc1ccc(C(F)(F)F)nc1)=NC#N
InChIInChI=1S/C10H10F3N3OS/c1-18(17,16-7-14)5-4-8-2-3-9(15-6-8)10(11,12)13/h2-3,6H,4-5H2,1H3
InChIKeyKIBSXMZUMDMTPM-UHFFFAOYSA-N
MW277.27 g/mol
LogP2.22
Rot. Bonds3

About [methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide

[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide (PubChem CID 59218617) has the molecular formula C10H10F3N3OS and a molecular weight of 277.27 g/mol. Its IUPAC name is [methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide
PubChem CID59218617
Molecular FormulaC10H10F3N3OS
Molecular Weight277.27 g/mol
Exact Mass277.05
IUPAC Name[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide
SMILESCS(=O)(CCc1ccc(C(F)(F)F)nc1)=NC#N
InChIInChI=1S/C10H10F3N3OS/c1-18(17,16-7-14)5-4-8-2-3-9(15-6-8)10(11,12)13/h2-3,6H,4-5H2,1H3
InChIKeyKIBSXMZUMDMTPM-UHFFFAOYSA-N
XLogP2.22
TPSA66.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 52.22
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-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide?
The IUPAC name of [methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide (CID 59218617) is [methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide is CS(=O)(CCc1ccc(C(F)(F)F)nc1)=NC#N.
What is the InChIKey of [methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide?
The InChIKey is KIBSXMZUMDMTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3OS/c1-18(17,16-7-14)5-4-8-2-3-9(15-6-8)10(11,12)13/h2-3,6H,4-5H2,1H3.
What are the key properties of [methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide?
[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide has a molecular weight of 277.27 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 59218617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).