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

C11H9FeN2O3S- — CID 139261147

IUPACcarbon monoxide;ethanone;iron(2+);6-methylpyridine-2-thiolate;cyanide
SMILESC[C-]=O.Cc1cccc([S-])n1.[C-]#N.[C-]#[O+].[C-]#[O+].[Fe+2]
InChIInChI=1S/C6H7NS.C2H3O.CN.2CO.Fe/c1-5-3-2-4-6(8)7-5;1-2-3;3*1-2;/h2-4H,1H3,(H,7,8);1H3;;;;/q;2*-1;;;+2/p-1
InChIKeyBTUYXYVINXNXNS-UHFFFAOYSA-M
MW305.12 g/mol
LogP1.43
Rot. Bonds

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

carbon monoxide;ethanone;iron(2+);6-methylpyridine-2-thiolate;cyanide (PubChem CID 139261147) has the molecular formula C11H9FeN2O3S- and a molecular weight of 305.12 g/mol. Its IUPAC name is carbon monoxide;ethanone;iron(2+);6-methylpyridine-2-thiolate;cyanide.

Molecular Properties

Compound Namecarbon monoxide;ethanone;iron(2+);6-methylpyridine-2-thiolate;cyanide
PubChem CID139261147
Molecular FormulaC11H9FeN2O3S-
Molecular Weight305.12 g/mol
Exact Mass304.97
IUPAC Namecarbon monoxide;ethanone;iron(2+);6-methylpyridine-2-thiolate;cyanide
SMILESC[C-]=O.Cc1cccc([S-])n1.[C-]#N.[C-]#[O+].[C-]#[O+].[Fe+2]
InChIInChI=1S/C6H7NS.C2H3O.CN.2CO.Fe/c1-5-3-2-4-6(8)7-5;1-2-3;3*1-2;/h2-4H,1H3,(H,7,8);1H3;;;;/q;2*-1;;;+2/p-1
InChIKeyBTUYXYVINXNXNS-UHFFFAOYSA-M
XLogP1.43
TPSA93.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 51.43
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

6-Methylpyridine-2-sulfonyl chloride
CID 12295464
2-Picoline, 6-(ethylthio)-
CID 577760
2-Methyl-6-(methylthio)pyridine
CID 587005
2-((6-Methylpyridin-2-yl)thio)acetic acid
CID 12453481
2,6-Dimethylpyridine-3-thiol
CID 54131070
2-(Methylsulfanyl)-6-propylpyridine
CID 57175788
2-[(E)-but-1-enyl]-6-chlorylsulfanyl-3-(trifluoromethyl)pyridine
CID 59131521
(6-Methyl-2-pyridinyl) thiohypofluorite
CID 142581137
(5-Fluoro-6-methyl-2-pyridinyl) thiohypochlorite
CID 146430429
Difluoro-bis[(6-methyl-2-pyridinyl)sulfanyl]stannane
CID 148246909
(6-Ethyl-2-pyridinyl) thiohypofluorite
CID 163299378
(3-Fluoro-6-methyl-2-pyridinyl) thiohypofluorite
CID 168259901

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;ethanone;iron(2+);6-methylpyridine-2-thiolate;cyanide?
The IUPAC name of carbon monoxide;ethanone;iron(2+);6-methylpyridine-2-thiolate;cyanide (CID 139261147) is carbon monoxide;ethanone;iron(2+);6-methylpyridine-2-thiolate;cyanide.
What is the SMILES notation for carbon monoxide;ethanone;iron(2+);6-methylpyridine-2-thiolate;cyanide?
The canonical SMILES for carbon monoxide;ethanone;iron(2+);6-methylpyridine-2-thiolate;cyanide is C[C-]=O.Cc1cccc([S-])n1.[C-]#N.[C-]#[O+].[C-]#[O+].[Fe+2].
What is the InChIKey of carbon monoxide;ethanone;iron(2+);6-methylpyridine-2-thiolate;cyanide?
The InChIKey is BTUYXYVINXNXNS-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7NS.C2H3O.CN.2CO.Fe/c1-5-3-2-4-6(8)7-5;1-2-3;3*1-2;/h2-4H,1H3,(H,7,8);1H3;;;;/q;2*-1;;;+2/p-1.
What are the key properties of carbon monoxide;ethanone;iron(2+);6-methylpyridine-2-thiolate;cyanide?
carbon monoxide;ethanone;iron(2+);6-methylpyridine-2-thiolate;cyanide has a molecular weight of 305.12 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;ethanone;iron(2+);6-methylpyridine-2-thiolate;cyanide is sourced from PubChem (CID 139261147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).