carbanide;1-ethylsulfonyl-4-methyl-5-phenyl-3,6-dihydro-2H-pyridine;iron(2+)

C15H21FeNO2S — CID 90107511

IUPACcarbanide;1-ethylsulfonyl-4-methyl-5-phenyl-3,6-dihydro-2H-pyridine;iron(2+)
SMILESCCS(=O)(=O)N1CCC(C)=C(c2cc[c-]cc2)C1.[CH3-].[Fe+2]
InChIInChI=1S/C14H18NO2S.CH3.Fe/c1-3-18(16,17)15-10-9-12(2)14(11-15)13-7-5-4-6-8-13;;/h5-8H,3,9-11H2,1-2H3;1H3;/q2*-1;+2
InChIKeyDOMZBXKVAUFVIL-UHFFFAOYSA-N
MW335.25 g/mol
LogP2.76
Rot. Bonds3

About carbanide;1-ethylsulfonyl-4-methyl-5-phenyl-3,6-dihydro-2H-pyridine;iron(2+)

carbanide;1-ethylsulfonyl-4-methyl-5-phenyl-3,6-dihydro-2H-pyridine;iron(2+) (PubChem CID 90107511) has the molecular formula C15H21FeNO2S and a molecular weight of 335.25 g/mol. Its IUPAC name is carbanide;1-ethylsulfonyl-4-methyl-5-phenyl-3,6-dihydro-2H-pyridine;iron(2+).

Molecular Properties

Compound Namecarbanide;1-ethylsulfonyl-4-methyl-5-phenyl-3,6-dihydro-2H-pyridine;iron(2+)
PubChem CID90107511
Molecular FormulaC15H21FeNO2S
Molecular Weight335.25 g/mol
Exact Mass335.06
IUPAC Namecarbanide;1-ethylsulfonyl-4-methyl-5-phenyl-3,6-dihydro-2H-pyridine;iron(2+)
SMILESCCS(=O)(=O)N1CCC(C)=C(c2cc[c-]cc2)C1.[CH3-].[Fe+2]
InChIInChI=1S/C14H18NO2S.CH3.Fe/c1-3-18(16,17)15-10-9-12(2)14(11-15)13-7-5-4-6-8-13;;/h5-8H,3,9-11H2,1-2H3;1H3;/q2*-1;+2
InChIKeyDOMZBXKVAUFVIL-UHFFFAOYSA-N
XLogP2.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanide;1-ethylsulfonyl-4-methyl-5-phenyl-3,6-dihydro-2H-pyridine;iron(2+)?
The IUPAC name of carbanide;1-ethylsulfonyl-4-methyl-5-phenyl-3,6-dihydro-2H-pyridine;iron(2+) (CID 90107511) is carbanide;1-ethylsulfonyl-4-methyl-5-phenyl-3,6-dihydro-2H-pyridine;iron(2+).
What is the SMILES notation for carbanide;1-ethylsulfonyl-4-methyl-5-phenyl-3,6-dihydro-2H-pyridine;iron(2+)?
The canonical SMILES for carbanide;1-ethylsulfonyl-4-methyl-5-phenyl-3,6-dihydro-2H-pyridine;iron(2+) is CCS(=O)(=O)N1CCC(C)=C(c2cc[c-]cc2)C1.[CH3-].[Fe+2].
What is the InChIKey of carbanide;1-ethylsulfonyl-4-methyl-5-phenyl-3,6-dihydro-2H-pyridine;iron(2+)?
The InChIKey is DOMZBXKVAUFVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18NO2S.CH3.Fe/c1-3-18(16,17)15-10-9-12(2)14(11-15)13-7-5-4-6-8-13;;/h5-8H,3,9-11H2,1-2H3;1H3;/q2*-1;+2.
What are the key properties of carbanide;1-ethylsulfonyl-4-methyl-5-phenyl-3,6-dihydro-2H-pyridine;iron(2+)?
carbanide;1-ethylsulfonyl-4-methyl-5-phenyl-3,6-dihydro-2H-pyridine;iron(2+) has a molecular weight of 335.25 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;1-ethylsulfonyl-4-methyl-5-phenyl-3,6-dihydro-2H-pyridine;iron(2+) is sourced from PubChem (CID 90107511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).