carbon monoxide;iron(2+);6-methylpyridine-2-thiolate;2-(6-methyl-2-pyridinyl)ethanone

C16H14FeN2O3S — CID 139261151

IUPACcarbon monoxide;iron(2+);6-methylpyridine-2-thiolate;2-(6-methyl-2-pyridinyl)ethanone
SMILESCc1cccc(C[C-]=O)n1.Cc1cccc([S-])n1.[C-]#[O+].[C-]#[O+].[Fe+2]
InChIInChI=1S/C8H8NO.C6H7NS.2CO.Fe/c1-7-3-2-4-8(9-7)5-6-10;1-5-3-2-4-6(8)7-5;2*1-2;/h2-4H,5H2,1H3;2-4H,1H3,(H,7,8);;;/q-1;;;;+2/p-1
InChIKeyKHPBBQSYTGEQCF-UHFFFAOYSA-M
MW370.21 g/mol
LogP2.26
Rot. Bonds2

About carbon monoxide;iron(2+);6-methylpyridine-2-thiolate;2-(6-methyl-2-pyridinyl)ethanone

carbon monoxide;iron(2+);6-methylpyridine-2-thiolate;2-(6-methyl-2-pyridinyl)ethanone (PubChem CID 139261151) has the molecular formula C16H14FeN2O3S and a molecular weight of 370.21 g/mol. Its IUPAC name is carbon monoxide;iron(2+);6-methylpyridine-2-thiolate;2-(6-methyl-2-pyridinyl)ethanone.

Molecular Properties

Compound Namecarbon monoxide;iron(2+);6-methylpyridine-2-thiolate;2-(6-methyl-2-pyridinyl)ethanone
PubChem CID139261151
Molecular FormulaC16H14FeN2O3S
Molecular Weight370.21 g/mol
Exact Mass370.01
IUPAC Namecarbon monoxide;iron(2+);6-methylpyridine-2-thiolate;2-(6-methyl-2-pyridinyl)ethanone
SMILESCc1cccc(C[C-]=O)n1.Cc1cccc([S-])n1.[C-]#[O+].[C-]#[O+].[Fe+2]
InChIInChI=1S/C8H8NO.C6H7NS.2CO.Fe/c1-7-3-2-4-8(9-7)5-6-10;1-5-3-2-4-6(8)7-5;2*1-2;/h2-4H,5H2,1H3;2-4H,1H3,(H,7,8);;;/q-1;;;;+2/p-1
InChIKeyKHPBBQSYTGEQCF-UHFFFAOYSA-M
XLogP2.26
TPSA82.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

Carbon monoxide;ethanone;bis(iron(2+));bis(6-methylpyridine-2-thiolate)
CID 139261145
Carbon monoxide;ethanone;iron(2+);6-methylpyridine-2-thiolate;cyanide
CID 139261147
(113C)ethanone;iron(2+);tris((113C)methylidyneoxidanium);6-methylpyridine-2-thiolate
CID 139261149
2-[6-[(E)-2-methyl-3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-enyl]-2-pyridinyl]acetaldehyde
CID 88919623
2-Methyl-6-(2-oxopropyl)pyridine-3-sulfonyl chloride
CID 147771596
1,5-Bis(6-methyl-2-pyridinyl)pentan-3-one
CID 151463147
2,4-Bis(6-methyl-2-pyridinyl)pentan-3-one
CID 152560724
ZINC;bis(2,6-dimethylpyridine);ethanethioate
CID 157530231
17,18-Diazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene-3,11-dione
CID 13616052
CID 21115001
CID 21115001
N,N-bis(methylsulfanyl)-2-(6-methylsulfanyl-2-pyridinyl)acetamide
CID 21127879
1,3-Bis(6-ethylpyridin-2-yl)propan-2-one
CID 121226540

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;iron(2+);6-methylpyridine-2-thiolate;2-(6-methyl-2-pyridinyl)ethanone?
The IUPAC name of carbon monoxide;iron(2+);6-methylpyridine-2-thiolate;2-(6-methyl-2-pyridinyl)ethanone (CID 139261151) is carbon monoxide;iron(2+);6-methylpyridine-2-thiolate;2-(6-methyl-2-pyridinyl)ethanone.
What is the SMILES notation for carbon monoxide;iron(2+);6-methylpyridine-2-thiolate;2-(6-methyl-2-pyridinyl)ethanone?
The canonical SMILES for carbon monoxide;iron(2+);6-methylpyridine-2-thiolate;2-(6-methyl-2-pyridinyl)ethanone is Cc1cccc(C[C-]=O)n1.Cc1cccc([S-])n1.[C-]#[O+].[C-]#[O+].[Fe+2].
What is the InChIKey of carbon monoxide;iron(2+);6-methylpyridine-2-thiolate;2-(6-methyl-2-pyridinyl)ethanone?
The InChIKey is KHPBBQSYTGEQCF-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8NO.C6H7NS.2CO.Fe/c1-7-3-2-4-8(9-7)5-6-10;1-5-3-2-4-6(8)7-5;2*1-2;/h2-4H,5H2,1H3;2-4H,1H3,(H,7,8);;;/q-1;;;;+2/p-1.
What are the key properties of carbon monoxide;iron(2+);6-methylpyridine-2-thiolate;2-(6-methyl-2-pyridinyl)ethanone?
carbon monoxide;iron(2+);6-methylpyridine-2-thiolate;2-(6-methyl-2-pyridinyl)ethanone has a molecular weight of 370.21 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;iron(2+);6-methylpyridine-2-thiolate;2-(6-methyl-2-pyridinyl)ethanone is sourced from PubChem (CID 139261151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).