cyclopenta-1,3-diene;4-cyclopenta-1,3-dien-1-ylbutane-1-thiol;iron(2+)

C14H18FeS — CID 158425744

IUPACcyclopenta-1,3-diene;4-cyclopenta-1,3-dien-1-ylbutane-1-thiol;iron(2+)
SMILESSCCCCc1ccc[cH-]1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C9H13S.C5H5.Fe/c10-8-4-3-7-9-5-1-2-6-9;1-2-4-5-3-1;/h1-2,5-6,10H,3-4,7-8H2;1-5H;/q2*-1;+2
InChIKeyHBAINBRIBQIUDP-UHFFFAOYSA-N
MW274.21 g/mol
LogP4.06
Rot. Bonds4

About cyclopenta-1,3-diene;4-cyclopenta-1,3-dien-1-ylbutane-1-thiol;iron(2+)

cyclopenta-1,3-diene;4-cyclopenta-1,3-dien-1-ylbutane-1-thiol;iron(2+) (PubChem CID 158425744) has the molecular formula C14H18FeS and a molecular weight of 274.21 g/mol. Its IUPAC name is cyclopenta-1,3-diene;4-cyclopenta-1,3-dien-1-ylbutane-1-thiol;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;4-cyclopenta-1,3-dien-1-ylbutane-1-thiol;iron(2+)
PubChem CID158425744
Molecular FormulaC14H18FeS
Molecular Weight274.21 g/mol
Exact Mass274.05
IUPAC Namecyclopenta-1,3-diene;4-cyclopenta-1,3-dien-1-ylbutane-1-thiol;iron(2+)
SMILESSCCCCc1ccc[cH-]1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C9H13S.C5H5.Fe/c10-8-4-3-7-9-5-1-2-6-9;1-2-4-5-3-1;/h1-2,5-6,10H,3-4,7-8H2;1-5H;/q2*-1;+2
InChIKeyHBAINBRIBQIUDP-UHFFFAOYSA-N
XLogP4.06
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+)
CID 15818168
cyclopenta-1,3-diene;4-cyclopenta-1,3-dien-1-ylbutanoyl chloride;iron(2+)
CID 175736486
cyclopenta-1,3-diene;2-cyclopenta-1,3-dien-1-ylethanol;iron
CID 73169264
bis(1-butylcyclopenta-1,3-diene);titanium(2+)
CID 159034563
cyclopenta-1,3-diene;2-cyclopenta-1,3-dien-1-ylethyl(triethoxy)silane;iron(2+)
CID 157273131
1-butylcyclopenta-1,3-diene;hafnium;dichloride
CID 158111562
bis(3-cyclopenta-1,3-dien-1-ylpropyl(diphenyl)phosphane);iron(2+)
CID 159314946
cyclopenta-1,3-diene;2-(cyclopenta-1,3-dien-1-ylmethyl)prop-2-enal;iron(2+)
CID 140706938
6-[bis(cyclopenta-1,3-dien-1-ylmethyl)amino]hexan-1-ol;bis(cyclopenta-1,3-diene);bis(iron(2+))
CID 131740901
1-butylcyclopenta-1,3-diene;2,3-dimethylbuta-1,3-diene;hafnium
CID 159836461
2-(aziridin-1-yl)-N-(cyclopenta-1,3-dien-1-ylmethyl)ethanamine;cyclopenta-1,3-diene;iron(2+)
CID 625058
carbanide;bis(cyclopenta-1,3-diene);1-ethylcyclopenta-1,3-diene;bis(iron(4+));methane;1-methylcyclopenta-1,3-diene
CID 158519657

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;4-cyclopenta-1,3-dien-1-ylbutane-1-thiol;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;4-cyclopenta-1,3-dien-1-ylbutane-1-thiol;iron(2+) (CID 158425744) is cyclopenta-1,3-diene;4-cyclopenta-1,3-dien-1-ylbutane-1-thiol;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;4-cyclopenta-1,3-dien-1-ylbutane-1-thiol;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;4-cyclopenta-1,3-dien-1-ylbutane-1-thiol;iron(2+) is SCCCCc1ccc[cH-]1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;4-cyclopenta-1,3-dien-1-ylbutane-1-thiol;iron(2+)?
The InChIKey is HBAINBRIBQIUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13S.C5H5.Fe/c10-8-4-3-7-9-5-1-2-6-9;1-2-4-5-3-1;/h1-2,5-6,10H,3-4,7-8H2;1-5H;/q2*-1;+2.
What are the key properties of cyclopenta-1,3-diene;4-cyclopenta-1,3-dien-1-ylbutane-1-thiol;iron(2+)?
cyclopenta-1,3-diene;4-cyclopenta-1,3-dien-1-ylbutane-1-thiol;iron(2+) has a molecular weight of 274.21 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;4-cyclopenta-1,3-dien-1-ylbutane-1-thiol;iron(2+) is sourced from PubChem (CID 158425744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).