[[(E)-4-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]but-3-enyl]-methyl-oxo-λ6-sulfanylidene]cyanamide

C12H11ClF3N3OS — CID 59265949

IUPAC[[(E)-4-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]but-3-enyl]-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCS(=O)(=NC#N)C(C/C=C/Cl)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C12H11ClF3N3OS/c1-21(20,19-8-17)10(3-2-6-13)9-4-5-11(18-7-9)12(14,15)16/h2,4-7,10H,3H2,1H3/b6-2+
InChIKeyBMIOCZCQUWNKME-QHHAFSJGSA-N
MW337.75 g/mol
LogP3.86
Rot. Bonds4

About [[(E)-4-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]but-3-enyl]-methyl-oxo-λ6-sulfanylidene]cyanamide

[[(E)-4-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]but-3-enyl]-methyl-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 59265949) has the molecular formula C12H11ClF3N3OS and a molecular weight of 337.75 g/mol. Its IUPAC name is [[(E)-4-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]but-3-enyl]-methyl-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[[(E)-4-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]but-3-enyl]-methyl-oxo-λ6-sulfanylidene]cyanamide
PubChem CID59265949
Molecular FormulaC12H11ClF3N3OS
Molecular Weight337.75 g/mol
Exact Mass337.03
IUPAC Name[[(E)-4-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]but-3-enyl]-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCS(=O)(=NC#N)C(C/C=C/Cl)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C12H11ClF3N3OS/c1-21(20,19-8-17)10(3-2-6-13)9-4-5-11(18-7-9)12(14,15)16/h2,4-7,10H,3H2,1H3/b6-2+
InChIKeyBMIOCZCQUWNKME-QHHAFSJGSA-N
XLogP3.86
TPSA66.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.75
LogP ≤ 53.86
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 [[(E)-4-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]but-3-enyl]-methyl-oxo-λ6-sulfanylidene]cyanamide?
The IUPAC name of [[(E)-4-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]but-3-enyl]-methyl-oxo-λ6-sulfanylidene]cyanamide (CID 59265949) is [[(E)-4-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]but-3-enyl]-methyl-oxo-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [[(E)-4-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]but-3-enyl]-methyl-oxo-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [[(E)-4-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]but-3-enyl]-methyl-oxo-λ6-sulfanylidene]cyanamide is CS(=O)(=NC#N)C(C/C=C/Cl)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of [[(E)-4-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]but-3-enyl]-methyl-oxo-λ6-sulfanylidene]cyanamide?
The InChIKey is BMIOCZCQUWNKME-QHHAFSJGSA-N. The full InChI is InChI=1S/C12H11ClF3N3OS/c1-21(20,19-8-17)10(3-2-6-13)9-4-5-11(18-7-9)12(14,15)16/h2,4-7,10H,3H2,1H3/b6-2+.
What are the key properties of [[(E)-4-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]but-3-enyl]-methyl-oxo-λ6-sulfanylidene]cyanamide?
[[(E)-4-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]but-3-enyl]-methyl-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 337.75 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-4-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]but-3-enyl]-methyl-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 59265949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).