(113C)ethanone;iron(2+);tris((113C)methylidyneoxidanium);6-methylpyridine-2-thiolate

C11H9FeNO4S — CID 139261149

IUPAC(113C)ethanone;iron(2+);tris((113C)methylidyneoxidanium);6-methylpyridine-2-thiolate
SMILESC[13C-]=O.Cc1cccc([S-])n1.[13C-]#[O+].[13C-]#[O+].[13C-]#[O+].[Fe+2]
InChIInChI=1S/C6H7NS.C2H3O.3CO.Fe/c1-5-3-2-4-6(8)7-5;1-2-3;3*1-2;/h2-4H,1H3,(H,7,8);1H3;;;;/q;-1;;;;+2/p-1/i;2+1;3*1+1;
InChIKeyCCYUGICOTXVPRS-FMPDCTQASA-M
MW311.08 g/mol
LogP1.30
Rot. Bonds

About (113C)ethanone;iron(2+);tris((113C)methylidyneoxidanium);6-methylpyridine-2-thiolate

(113C)ethanone;iron(2+);tris((113C)methylidyneoxidanium);6-methylpyridine-2-thiolate (PubChem CID 139261149) has the molecular formula C11H9FeNO4S and a molecular weight of 311.08 g/mol. Its IUPAC name is (113C)ethanone;iron(2+);tris((113C)methylidyneoxidanium);6-methylpyridine-2-thiolate.

Molecular Properties

Compound Name(113C)ethanone;iron(2+);tris((113C)methylidyneoxidanium);6-methylpyridine-2-thiolate
PubChem CID139261149
Molecular FormulaC11H9FeNO4S
Molecular Weight311.08 g/mol
Exact Mass310.97
IUPAC Name(113C)ethanone;iron(2+);tris((113C)methylidyneoxidanium);6-methylpyridine-2-thiolate
SMILESC[13C-]=O.Cc1cccc([S-])n1.[13C-]#[O+].[13C-]#[O+].[13C-]#[O+].[Fe+2]
InChIInChI=1S/C6H7NS.C2H3O.3CO.Fe/c1-5-3-2-4-6(8)7-5;1-2-3;3*1-2;/h2-4H,1H3,(H,7,8);1H3;;;;/q;-1;;;;+2/p-1/i;2+1;3*1+1;
InChIKeyCCYUGICOTXVPRS-FMPDCTQASA-M
XLogP1.30
TPSA89.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.08
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
2,6-Dimethylpyridine-3-sulfonyl chloride
CID 84071270
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
2-(Fluoromethyl)-6-methylsulfanylpyridine
CID 145014457
(5-Fluoro-6-methyl-2-pyridinyl) thiohypochlorite
CID 146430429
(6-Ethyl-2-pyridinyl) thiohypofluorite
CID 163299378

Frequently Asked Questions

What is the IUPAC name of (113C)ethanone;iron(2+);tris((113C)methylidyneoxidanium);6-methylpyridine-2-thiolate?
The IUPAC name of (113C)ethanone;iron(2+);tris((113C)methylidyneoxidanium);6-methylpyridine-2-thiolate (CID 139261149) is (113C)ethanone;iron(2+);tris((113C)methylidyneoxidanium);6-methylpyridine-2-thiolate.
What is the SMILES notation for (113C)ethanone;iron(2+);tris((113C)methylidyneoxidanium);6-methylpyridine-2-thiolate?
The canonical SMILES for (113C)ethanone;iron(2+);tris((113C)methylidyneoxidanium);6-methylpyridine-2-thiolate is C[13C-]=O.Cc1cccc([S-])n1.[13C-]#[O+].[13C-]#[O+].[13C-]#[O+].[Fe+2].
What is the InChIKey of (113C)ethanone;iron(2+);tris((113C)methylidyneoxidanium);6-methylpyridine-2-thiolate?
The InChIKey is CCYUGICOTXVPRS-FMPDCTQASA-M. The full InChI is InChI=1S/C6H7NS.C2H3O.3CO.Fe/c1-5-3-2-4-6(8)7-5;1-2-3;3*1-2;/h2-4H,1H3,(H,7,8);1H3;;;;/q;-1;;;;+2/p-1/i;2+1;3*1+1;.
What are the key properties of (113C)ethanone;iron(2+);tris((113C)methylidyneoxidanium);6-methylpyridine-2-thiolate?
(113C)ethanone;iron(2+);tris((113C)methylidyneoxidanium);6-methylpyridine-2-thiolate has a molecular weight of 311.08 g/mol, XLogP of 1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (113C)ethanone;iron(2+);tris((113C)methylidyneoxidanium);6-methylpyridine-2-thiolate is sourced from PubChem (CID 139261149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).