cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylsulfinyl-4-methylbenzene;iron(2+)

C17H8FeOS-8 — CID 172914549

IUPACcyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylsulfinyl-4-methylbenzene;iron(2+)
SMILESCc1ccc(S(=O)[c-]2[c-][c-][c-][c-]2)cc1.[Fe+2].[c-]1[c-][c-][cH-][c-]1
InChIInChI=1S/C12H7OS.C5H.Fe/c1-10-6-8-12(9-7-10)14(13)11-4-2-3-5-11;1-2-4-5-3-1;/h6-9H,1H3;1H;/q2*-5;+2
InChIKeyRLPGJAQDZMXHGX-UHFFFAOYSA-N
MW316.16 g/mol
LogP2.69
Rot. Bonds2

About cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylsulfinyl-4-methylbenzene;iron(2+)

cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylsulfinyl-4-methylbenzene;iron(2+) (PubChem CID 172914549) has the molecular formula C17H8FeOS-8 and a molecular weight of 316.16 g/mol. Its IUPAC name is cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylsulfinyl-4-methylbenzene;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylsulfinyl-4-methylbenzene;iron(2+)
PubChem CID172914549
Molecular FormulaC17H8FeOS-8
Molecular Weight316.16 g/mol
Exact Mass315.97
IUPAC Namecyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylsulfinyl-4-methylbenzene;iron(2+)
SMILESCc1ccc(S(=O)[c-]2[c-][c-][c-][c-]2)cc1.[Fe+2].[c-]1[c-][c-][cH-][c-]1
InChIInChI=1S/C12H7OS.C5H.Fe/c1-10-6-8-12(9-7-10)14(13)11-4-2-3-5-11;1-2-4-5-3-1;/h6-9H,1H3;1H;/q2*-5;+2
InChIKeyRLPGJAQDZMXHGX-UHFFFAOYSA-N
XLogP2.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylsulfinyl-4-methylbenzene;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylsulfinyl-4-methylbenzene;iron(2+) (CID 172914549) is cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylsulfinyl-4-methylbenzene;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylsulfinyl-4-methylbenzene;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylsulfinyl-4-methylbenzene;iron(2+) is Cc1ccc(S(=O)[c-]2[c-][c-][c-][c-]2)cc1.[Fe+2].[c-]1[c-][c-][cH-][c-]1.
What is the InChIKey of cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylsulfinyl-4-methylbenzene;iron(2+)?
The InChIKey is RLPGJAQDZMXHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7OS.C5H.Fe/c1-10-6-8-12(9-7-10)14(13)11-4-2-3-5-11;1-2-4-5-3-1;/h6-9H,1H3;1H;/q2*-5;+2.
What are the key properties of cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylsulfinyl-4-methylbenzene;iron(2+)?
cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylsulfinyl-4-methylbenzene;iron(2+) has a molecular weight of 316.16 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylsulfinyl-4-methylbenzene;iron(2+) is sourced from PubChem (CID 172914549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).