[(6-chloro-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide

C8H8ClN3OS — CID 24881118

IUPAC[(6-chloro-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCS(=O)(Cc1ccc(Cl)nc1)=NC#N
InChIInChI=1S/C8H8ClN3OS/c1-14(13,12-6-10)5-7-2-3-8(9)11-4-7/h2-4H,5H2,1H3
InChIKeyOKMHCWLJUURWRO-UHFFFAOYSA-N
MW229.69 g/mol
LogP1.81
Rot. Bonds2

About [(6-chloro-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide

[(6-chloro-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 24881118) has the molecular formula C8H8ClN3OS and a molecular weight of 229.69 g/mol. Its IUPAC name is [(6-chloro-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[(6-chloro-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
PubChem CID24881118
Molecular FormulaC8H8ClN3OS
Molecular Weight229.69 g/mol
Exact Mass229.01
IUPAC Name[(6-chloro-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCS(=O)(Cc1ccc(Cl)nc1)=NC#N
InChIInChI=1S/C8H8ClN3OS/c1-14(13,12-6-10)5-7-2-3-8(9)11-4-7/h2-4H,5H2,1H3
InChIKeyOKMHCWLJUURWRO-UHFFFAOYSA-N
XLogP1.81
TPSA66.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.69
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6-chloro-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The IUPAC name of [(6-chloro-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide (CID 24881118) is [(6-chloro-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [(6-chloro-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [(6-chloro-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide is CS(=O)(Cc1ccc(Cl)nc1)=NC#N.
What is the InChIKey of [(6-chloro-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The InChIKey is OKMHCWLJUURWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3OS/c1-14(13,12-6-10)5-7-2-3-8(9)11-4-7/h2-4H,5H2,1H3.
What are the key properties of [(6-chloro-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
[(6-chloro-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 229.69 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-chloro-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 24881118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).