[(1R,2R)-2-(6-chloro-3-pyridinyl)cyclopentyl]-cyano-[methyl(oxido)-λ4-sulfanylidene]azanium

C12H14ClN3OS — CID 87384519

IUPAC[(1R,2R)-2-(6-chloro-3-pyridinyl)cyclopentyl]-cyano-[methyl(oxido)-λ4-sulfanylidene]azanium
SMILESC/S([O-])=[N+](/C#N)[C@@H]1CCC[C@@H]1c1ccc(Cl)nc1
InChIInChI=1S/C12H14ClN3OS/c1-18(17)16(8-14)11-4-2-3-10(11)9-5-6-12(13)15-7-9/h5-7,10-11H,2-4H2,1H3/t10-,11-,18?/m1/s1
InChIKeyUOHAFNUTRDYZAF-LSSOAPJISA-N
MW283.78 g/mol
LogP2.43
Rot. Bonds2

About [(1R,2R)-2-(6-chloro-3-pyridinyl)cyclopentyl]-cyano-[methyl(oxido)-λ4-sulfanylidene]azanium

[(1R,2R)-2-(6-chloro-3-pyridinyl)cyclopentyl]-cyano-[methyl(oxido)-λ4-sulfanylidene]azanium (PubChem CID 87384519) has the molecular formula C12H14ClN3OS and a molecular weight of 283.78 g/mol. Its IUPAC name is [(1R,2R)-2-(6-chloro-3-pyridinyl)cyclopentyl]-cyano-[methyl(oxido)-λ4-sulfanylidene]azanium.

Molecular Properties

Compound Name[(1R,2R)-2-(6-chloro-3-pyridinyl)cyclopentyl]-cyano-[methyl(oxido)-λ4-sulfanylidene]azanium
PubChem CID87384519
Molecular FormulaC12H14ClN3OS
Molecular Weight283.78 g/mol
Exact Mass283.05
IUPAC Name[(1R,2R)-2-(6-chloro-3-pyridinyl)cyclopentyl]-cyano-[methyl(oxido)-λ4-sulfanylidene]azanium
SMILESC/S([O-])=[N+](/C#N)[C@@H]1CCC[C@@H]1c1ccc(Cl)nc1
InChIInChI=1S/C12H14ClN3OS/c1-18(17)16(8-14)11-4-2-3-10(11)9-5-6-12(13)15-7-9/h5-7,10-11H,2-4H2,1H3/t10-,11-,18?/m1/s1
InChIKeyUOHAFNUTRDYZAF-LSSOAPJISA-N
XLogP2.43
TPSA62.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(1R,2R)-2-(6-chloro-3-pyridinyl)cyclopentyl]-cyano-[methyl(oxido)-λ4-sulfanylidene]azanium with MolForge

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Related Compounds

(1R,2R,4S)-2-(6-Chloropyridin-3-yl)-7-methyl-7-azabicyclo[2.2.1]heptane
CID 11601009
2-Chloro-5-(1-methyl-2-pyrrolidinyl)pyridine
CID 10262111
(1S,2S,4R)-2-(6-Chloro-pyridin-3-yl)-7-methyl-7-aza-bicyclo[2.2.1]heptane
CID 44299120
[1-(6-Chloro-3-pyridinyl)ethyl-methyl-oxo-lambda6-sulfanylidene]cyanamide
CID 24779784
2'-Chloro-N-methyl-1,2,5,6-tetrahydro-3,4'-bipyridine hcl
CID 45262543
2-Chloro-5-phenylpyridine
CID 2762868
(1R,2R,4S)-2-(6-Chloro-pyridin-3-yl)-7-methyl-7-aza-bicyclo[2.2.1]heptane
CID 24741221
2-(6-Chloro-3-pyridinyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene
CID 44304627
3-(6-Chloro-3-pyridinyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene
CID 44304805
3-(1-Methyl-2-pyrrolidinyl)-2-chloropyridine
CID 21621602
2-chloro-5-((2S)-1-methylpyrrolidin-2-yl)pyridine
CID 10631771
2-chloro-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyridine
CID 10639739

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-(6-chloro-3-pyridinyl)cyclopentyl]-cyano-[methyl(oxido)-λ4-sulfanylidene]azanium?
The IUPAC name of [(1R,2R)-2-(6-chloro-3-pyridinyl)cyclopentyl]-cyano-[methyl(oxido)-λ4-sulfanylidene]azanium (CID 87384519) is [(1R,2R)-2-(6-chloro-3-pyridinyl)cyclopentyl]-cyano-[methyl(oxido)-λ4-sulfanylidene]azanium.
What is the SMILES notation for [(1R,2R)-2-(6-chloro-3-pyridinyl)cyclopentyl]-cyano-[methyl(oxido)-λ4-sulfanylidene]azanium?
The canonical SMILES for [(1R,2R)-2-(6-chloro-3-pyridinyl)cyclopentyl]-cyano-[methyl(oxido)-λ4-sulfanylidene]azanium is C/S([O-])=[N+](/C#N)[C@@H]1CCC[C@@H]1c1ccc(Cl)nc1.
What is the InChIKey of [(1R,2R)-2-(6-chloro-3-pyridinyl)cyclopentyl]-cyano-[methyl(oxido)-λ4-sulfanylidene]azanium?
The InChIKey is UOHAFNUTRDYZAF-LSSOAPJISA-N. The full InChI is InChI=1S/C12H14ClN3OS/c1-18(17)16(8-14)11-4-2-3-10(11)9-5-6-12(13)15-7-9/h5-7,10-11H,2-4H2,1H3/t10-,11-,18?/m1/s1.
What are the key properties of [(1R,2R)-2-(6-chloro-3-pyridinyl)cyclopentyl]-cyano-[methyl(oxido)-λ4-sulfanylidene]azanium?
[(1R,2R)-2-(6-chloro-3-pyridinyl)cyclopentyl]-cyano-[methyl(oxido)-λ4-sulfanylidene]azanium has a molecular weight of 283.78 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-(6-chloro-3-pyridinyl)cyclopentyl]-cyano-[methyl(oxido)-λ4-sulfanylidene]azanium is sourced from PubChem (CID 87384519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).