[methyl-[1-[6-(trichloromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]cyanamide

C10H10Cl3N3S — CID 59218600

IUPAC[methyl-[1-[6-(trichloromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]cyanamide
SMILESCC(c1ccc(C(Cl)(Cl)Cl)nc1)/S(C)=N/C#N
InChIInChI=1S/C10H10Cl3N3S/c1-7(17(2)16-6-14)8-3-4-9(15-5-8)10(11,12)13/h3-5,7H,1-2H3
InChIKeyADFUMBOTUUIDFI-UHFFFAOYSA-N
MW310.64 g/mol
LogP3.88
Rot. Bonds2

About [methyl-[1-[6-(trichloromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]cyanamide

[methyl-[1-[6-(trichloromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]cyanamide (PubChem CID 59218600) has the molecular formula C10H10Cl3N3S and a molecular weight of 310.64 g/mol. Its IUPAC name is [methyl-[1-[6-(trichloromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[methyl-[1-[6-(trichloromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]cyanamide
PubChem CID59218600
Molecular FormulaC10H10Cl3N3S
Molecular Weight310.64 g/mol
Exact Mass308.97
IUPAC Name[methyl-[1-[6-(trichloromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]cyanamide
SMILESCC(c1ccc(C(Cl)(Cl)Cl)nc1)/S(C)=N/C#N
InChIInChI=1S/C10H10Cl3N3S/c1-7(17(2)16-6-14)8-3-4-9(15-5-8)10(11,12)13/h3-5,7H,1-2H3
InChIKeyADFUMBOTUUIDFI-UHFFFAOYSA-N
XLogP3.88
TPSA49.04 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.64
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [methyl-[1-[6-(trichloromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]cyanamide?
The IUPAC name of [methyl-[1-[6-(trichloromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]cyanamide (CID 59218600) is [methyl-[1-[6-(trichloromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]cyanamide.
What is the SMILES notation for [methyl-[1-[6-(trichloromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]cyanamide?
The canonical SMILES for [methyl-[1-[6-(trichloromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]cyanamide is CC(c1ccc(C(Cl)(Cl)Cl)nc1)/S(C)=N/C#N.
What is the InChIKey of [methyl-[1-[6-(trichloromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]cyanamide?
The InChIKey is ADFUMBOTUUIDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl3N3S/c1-7(17(2)16-6-14)8-3-4-9(15-5-8)10(11,12)13/h3-5,7H,1-2H3.
What are the key properties of [methyl-[1-[6-(trichloromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]cyanamide?
[methyl-[1-[6-(trichloromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]cyanamide has a molecular weight of 310.64 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[1-[6-(trichloromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]cyanamide is sourced from PubChem (CID 59218600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).