(6-chloro-3-pyridinyl)methyl-isocyanoimino-methyl-oxo-λ6-sulfane

C8H8ClN3OS — CID 59721585

IUPAC(6-chloro-3-pyridinyl)methyl-isocyanoimino-methyl-oxo-λ6-sulfane
SMILES[C-]#[N+]N=S(C)(=O)Cc1ccc(Cl)nc1
InChIInChI=1S/C8H8ClN3OS/c1-10-12-14(2,13)6-7-3-4-8(9)11-5-7/h3-5H,6H2,2H3
InChIKeyCUOUMOFUHHYBNE-UHFFFAOYSA-N
MW229.69 g/mol
LogP2.17
Rot. Bonds2

About (6-chloro-3-pyridinyl)methyl-isocyanoimino-methyl-oxo-λ6-sulfane

(6-chloro-3-pyridinyl)methyl-isocyanoimino-methyl-oxo-λ6-sulfane (PubChem CID 59721585) has the molecular formula C8H8ClN3OS and a molecular weight of 229.69 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)methyl-isocyanoimino-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)methyl-isocyanoimino-methyl-oxo-λ6-sulfane
PubChem CID59721585
Molecular FormulaC8H8ClN3OS
Molecular Weight229.69 g/mol
Exact Mass229.01
IUPAC Name(6-chloro-3-pyridinyl)methyl-isocyanoimino-methyl-oxo-λ6-sulfane
SMILES[C-]#[N+]N=S(C)(=O)Cc1ccc(Cl)nc1
InChIInChI=1S/C8H8ClN3OS/c1-10-12-14(2,13)6-7-3-4-8(9)11-5-7/h3-5H,6H2,2H3
InChIKeyCUOUMOFUHHYBNE-UHFFFAOYSA-N
XLogP2.17
TPSA46.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.69
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(tert-butylsulfonylmethyl)-2-chloropyridine
CID 158112279
2-chloro-5-(piperidin-4-ylsulfonylmethyl)pyridine
CID 71639933
1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine
CID 35150863
N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 154775491
(2R)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(oxan-4-yl)propanamide
CID 99718392
5-chloro-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(ethylamino)benzamide
CID 100667348
triazanium;7-(6-chloro-3-pyridinyl)heptylazanium;methanesulfonate
CID 139621052
2-chloro-5-(iodomethyl)pyridine
CID 11149463
4-tert-butyl-2-[(6-chloro-3-pyridinyl)methylsulfonyl]-1,3-thiazole
CID 167791683
1-(6-chloro-3-pyridinyl)-N,N-dimethylmethanamine
CID 12056677
2-chloro-5-(methoxymethyl)pyridine
CID 19010921
[(6-iodo-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
CID 122692123

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)methyl-isocyanoimino-methyl-oxo-λ6-sulfane?
The IUPAC name of (6-chloro-3-pyridinyl)methyl-isocyanoimino-methyl-oxo-λ6-sulfane (CID 59721585) is (6-chloro-3-pyridinyl)methyl-isocyanoimino-methyl-oxo-λ6-sulfane.
What is the SMILES notation for (6-chloro-3-pyridinyl)methyl-isocyanoimino-methyl-oxo-λ6-sulfane?
The canonical SMILES for (6-chloro-3-pyridinyl)methyl-isocyanoimino-methyl-oxo-λ6-sulfane is [C-]#[N+]N=S(C)(=O)Cc1ccc(Cl)nc1.
What is the InChIKey of (6-chloro-3-pyridinyl)methyl-isocyanoimino-methyl-oxo-λ6-sulfane?
The InChIKey is CUOUMOFUHHYBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3OS/c1-10-12-14(2,13)6-7-3-4-8(9)11-5-7/h3-5H,6H2,2H3.
What are the key properties of (6-chloro-3-pyridinyl)methyl-isocyanoimino-methyl-oxo-λ6-sulfane?
(6-chloro-3-pyridinyl)methyl-isocyanoimino-methyl-oxo-λ6-sulfane has a molecular weight of 229.69 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)methyl-isocyanoimino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 59721585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).