2-(6-chloro-3-pyridinyl)-N-cyanoethanesulfinimidic acid

C8H8ClN3OS — CID 131730853

IUPAC2-(6-chloro-3-pyridinyl)-N-cyanoethanesulfinimidic acid
SMILESN#C/N=S(\O)CCc1ccc(Cl)nc1
InChIInChI=1S/C8H8ClN3OS/c9-8-2-1-7(5-11-8)3-4-14(13)12-6-10/h1-2,5H,3-4H2,(H,12,13)
InChIKeyDLEIRZYGFQPSMY-UHFFFAOYSA-N
MW229.69 g/mol
LogP2.03
Rot. Bonds3

About 2-(6-chloro-3-pyridinyl)-N-cyanoethanesulfinimidic acid

2-(6-chloro-3-pyridinyl)-N-cyanoethanesulfinimidic acid (PubChem CID 131730853) has the molecular formula C8H8ClN3OS and a molecular weight of 229.69 g/mol. Its IUPAC name is 2-(6-chloro-3-pyridinyl)-N-cyanoethanesulfinimidic acid.

Molecular Properties

Compound Name2-(6-chloro-3-pyridinyl)-N-cyanoethanesulfinimidic acid
PubChem CID131730853
Molecular FormulaC8H8ClN3OS
Molecular Weight229.69 g/mol
Exact Mass229.01
IUPAC Name2-(6-chloro-3-pyridinyl)-N-cyanoethanesulfinimidic acid
SMILESN#C/N=S(\O)CCc1ccc(Cl)nc1
InChIInChI=1S/C8H8ClN3OS/c9-8-2-1-7(5-11-8)3-4-14(13)12-6-10/h1-2,5H,3-4H2,(H,12,13)
InChIKeyDLEIRZYGFQPSMY-UHFFFAOYSA-N
XLogP2.03
TPSA69.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.69
LogP ≤ 52.03
H-Bond Donors ≤ 51
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'}

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Related Compounds

(6-chloro-3-pyridinyl)methyl cyanate
CID 171428640
N-[2-(6-chloro-3-pyridinyl)ethyl]methanimine
CID 174856030
3-(6-chloro-3-pyridinyl)propan-1-amine
CID 55266359
(6-chloro-3-pyridinyl)methyl-methylcyanamide
CID 119085201
2-chloro-5-(iodomethyl)pyridine
CID 11149463
acetic acid;N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide
CID 172777210
[4-(6-chloro-3-pyridinyl)-2-methylbutan-2-yl]-hydroxy-dimethylsilane
CID 89348103
N'-[N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidoyl]-N,N-dimethylmethanimidamide
CID 54215814
[1-[(6-chloro-3-pyridinyl)methyl]pyrimidin-2-ylidene]cyanamide
CID 14279659
N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(3-fluoropropyl)ethanimidamide
CID 59202006
N'-[(6-chloro-3-pyridinyl)methyl]ethanimidamide
CID 22461898
3-[(6-chloro-3-pyridinyl)methyl-methylamino]but-2-enenitrile
CID 74600450

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-pyridinyl)-N-cyanoethanesulfinimidic acid?
The IUPAC name of 2-(6-chloro-3-pyridinyl)-N-cyanoethanesulfinimidic acid (CID 131730853) is 2-(6-chloro-3-pyridinyl)-N-cyanoethanesulfinimidic acid.
What is the SMILES notation for 2-(6-chloro-3-pyridinyl)-N-cyanoethanesulfinimidic acid?
The canonical SMILES for 2-(6-chloro-3-pyridinyl)-N-cyanoethanesulfinimidic acid is N#C/N=S(\O)CCc1ccc(Cl)nc1.
What is the InChIKey of 2-(6-chloro-3-pyridinyl)-N-cyanoethanesulfinimidic acid?
The InChIKey is DLEIRZYGFQPSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3OS/c9-8-2-1-7(5-11-8)3-4-14(13)12-6-10/h1-2,5H,3-4H2,(H,12,13).
What are the key properties of 2-(6-chloro-3-pyridinyl)-N-cyanoethanesulfinimidic acid?
2-(6-chloro-3-pyridinyl)-N-cyanoethanesulfinimidic acid has a molecular weight of 229.69 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-pyridinyl)-N-cyanoethanesulfinimidic acid is sourced from PubChem (CID 131730853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).