cyclopenta-1,3-diene;S-(12-cyclopenta-1,4-dien-1-yldodecyl) ethanethioate;iron(2+)

C24H36FeOS — CID 131725752

IUPACcyclopenta-1,3-diene;S-(12-cyclopenta-1,4-dien-1-yldodecyl) ethanethioate;iron(2+)
SMILESCC(=O)SCCCCCCCCCCCCc1cc[cH-]c1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C19H31OS.C5H5.Fe/c1-18(20)21-17-13-9-7-5-3-2-4-6-8-10-14-19-15-11-12-16-19;1-2-4-5-3-1;/h11-12,15-16H,2-10,13-14,17H2,1H3;1-5H;/q2*-1;+2
InChIKeyQXZZNPRAPXMMFG-UHFFFAOYSA-N
MW428.46 g/mol
LogP7.53
Rot. Bonds13

About cyclopenta-1,3-diene;S-(12-cyclopenta-1,4-dien-1-yldodecyl) ethanethioate;iron(2+)

cyclopenta-1,3-diene;S-(12-cyclopenta-1,4-dien-1-yldodecyl) ethanethioate;iron(2+) (PubChem CID 131725752) has the molecular formula C24H36FeOS and a molecular weight of 428.46 g/mol. Its IUPAC name is cyclopenta-1,3-diene;S-(12-cyclopenta-1,4-dien-1-yldodecyl) ethanethioate;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;S-(12-cyclopenta-1,4-dien-1-yldodecyl) ethanethioate;iron(2+)
PubChem CID131725752
Molecular FormulaC24H36FeOS
Molecular Weight428.46 g/mol
Exact Mass428.18
IUPAC Namecyclopenta-1,3-diene;S-(12-cyclopenta-1,4-dien-1-yldodecyl) ethanethioate;iron(2+)
SMILESCC(=O)SCCCCCCCCCCCCc1cc[cH-]c1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C19H31OS.C5H5.Fe/c1-18(20)21-17-13-9-7-5-3-2-4-6-8-10-14-19-15-11-12-16-19;1-2-4-5-3-1;/h11-12,15-16H,2-10,13-14,17H2,1H3;1-5H;/q2*-1;+2
InChIKeyQXZZNPRAPXMMFG-UHFFFAOYSA-N
XLogP7.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.46
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze cyclopenta-1,3-diene;S-(12-cyclopenta-1,4-dien-1-yldodecyl) ethanethioate;iron(2+) with MolForge

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Related Compounds

cyclopenta-1,3-diene;S-(16-cyclopenta-1,4-dien-1-ylhexadecyl) ethanethioate;iron(2+)
CID 131725753
S-(3-phenylpropyl) ethanethioate
CID 11008825
S-[5-[4-[10,15,20-tris[4-(5-acetylsulfanylpentyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pentyl] ethanethioate
CID 135424303
S-heptadecyl ethanethioate
CID 540884
S-[5-(1,3-dioxoisoindol-2-yl)pentyl] ethanethioate
CID 87173921
5-[4,5-bis(5-acetylsulfanylpentyl)-2-(5-benzoyloxypentyl)phenyl]pentyl benzoate
CID 71740622
S-[4-(4-hexylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876731
S-[6-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]hexyl] ethanethioate
CID 101498885
S-[6-[2-(6-acetylsulfanylhexyl)-4,5-bis(2-imidazol-1-ylethyl)phenyl]hexyl] ethanethioate
CID 71476383
S-[2-(4-hydroxyphenyl)ethyl] ethanethioate
CID 167527713
S-[3-[4-(3-acetylsulfanylpropoxy)-3-[2-(3-acetylsulfanylpropoxy)-5-(3-acetylsulfanylpropyl)phenyl]phenyl]propyl] ethanethioate
CID 170421207
S-dodecyl 4-phenylbutanethioate
CID 135007295

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;S-(12-cyclopenta-1,4-dien-1-yldodecyl) ethanethioate;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;S-(12-cyclopenta-1,4-dien-1-yldodecyl) ethanethioate;iron(2+) (CID 131725752) is cyclopenta-1,3-diene;S-(12-cyclopenta-1,4-dien-1-yldodecyl) ethanethioate;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;S-(12-cyclopenta-1,4-dien-1-yldodecyl) ethanethioate;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;S-(12-cyclopenta-1,4-dien-1-yldodecyl) ethanethioate;iron(2+) is CC(=O)SCCCCCCCCCCCCc1cc[cH-]c1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;S-(12-cyclopenta-1,4-dien-1-yldodecyl) ethanethioate;iron(2+)?
The InChIKey is QXZZNPRAPXMMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31OS.C5H5.Fe/c1-18(20)21-17-13-9-7-5-3-2-4-6-8-10-14-19-15-11-12-16-19;1-2-4-5-3-1;/h11-12,15-16H,2-10,13-14,17H2,1H3;1-5H;/q2*-1;+2.
What are the key properties of cyclopenta-1,3-diene;S-(12-cyclopenta-1,4-dien-1-yldodecyl) ethanethioate;iron(2+)?
cyclopenta-1,3-diene;S-(12-cyclopenta-1,4-dien-1-yldodecyl) ethanethioate;iron(2+) has a molecular weight of 428.46 g/mol, XLogP of 7.53, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;S-(12-cyclopenta-1,4-dien-1-yldodecyl) ethanethioate;iron(2+) is sourced from PubChem (CID 131725752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).