iron(3+);tris(pyrrolidin-1-yl(sulfoniumylidene)methanethiolate)

C15H27FeN3S6+3 — CID 3305117

IUPACiron(3+);tris(pyrrolidin-1-yl(sulfoniumylidene)methanethiolate)
SMILES[Fe+3].[H]/[S+]=C(/[S-])N1CCCC1.[H]/[S+]=C(/[S-])N1CCCC1.[H]/[S+]=C(/[S-])N1CCCC1
InChIInChI=1S/3C5H9NS2.Fe/c3*7-5(8)6-3-1-2-4-6;/h3*1-4H2,(H,7,8);/q;;;+3
InChIKeyFDPVKKWSXJDGIJ-UHFFFAOYSA-N
MW497.65 g/mol
LogP-0.02
Rot. Bonds

About iron(3+);tris(pyrrolidin-1-yl(sulfoniumylidene)methanethiolate)

iron(3+);tris(pyrrolidin-1-yl(sulfoniumylidene)methanethiolate) (PubChem CID 3305117) has the molecular formula C15H27FeN3S6+3 and a molecular weight of 497.65 g/mol. Its IUPAC name is iron(3+);tris(pyrrolidin-1-yl(sulfoniumylidene)methanethiolate).

Molecular Properties

Compound Nameiron(3+);tris(pyrrolidin-1-yl(sulfoniumylidene)methanethiolate)
PubChem CID3305117
Molecular FormulaC15H27FeN3S6+3
Molecular Weight497.65 g/mol
Exact Mass496.99
IUPAC Nameiron(3+);tris(pyrrolidin-1-yl(sulfoniumylidene)methanethiolate)
SMILES[Fe+3].[H]/[S+]=C(/[S-])N1CCCC1.[H]/[S+]=C(/[S-])N1CCCC1.[H]/[S+]=C(/[S-])N1CCCC1
InChIInChI=1S/3C5H9NS2.Fe/c3*7-5(8)6-3-1-2-4-6;/h3*1-4H2,(H,7,8);/q;;;+3
InChIKeyFDPVKKWSXJDGIJ-UHFFFAOYSA-N
XLogP-0.02
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.65
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

cadmium(2+);bis(piperidine-1-carbodithioate)
CID 4196090
piperidine-1-carboselenoate
CID 137316024
1,2-di(piperidin-1-yl)ethene-1,2-diol
CID 15970102
pyrrolidine-1-carbodithioate;pyrrolidin-1-ium
CID 71677616
8-azaspiro[4.5]decan-8-yl(pyrrolidin-1-yl)methanone
CID 115642029
pyrrolidine-1-carboximidoyl bromide
CID 14042534
(2-oxo-2-pyrrolidin-1-ylethyl)azanium
CID 40787505
1,14-di(piperidin-1-yl)tetradecane-1,14-diimine
CID 24740523
2-(azetidin-1-yl)-1-pyrrolidin-1-ylethanimine
CID 131071424
1-(3-methylbut-2-en-2-yl)pyrrolidine
CID 15569618
sodium pyrrolidine-1-carbodithioic acid
CID 54605882
1-(1-chloroethenyl)pyrrolidine
CID 89278928

Frequently Asked Questions

What is the IUPAC name of iron(3+);tris(pyrrolidin-1-yl(sulfoniumylidene)methanethiolate)?
The IUPAC name of iron(3+);tris(pyrrolidin-1-yl(sulfoniumylidene)methanethiolate) (CID 3305117) is iron(3+);tris(pyrrolidin-1-yl(sulfoniumylidene)methanethiolate).
What is the SMILES notation for iron(3+);tris(pyrrolidin-1-yl(sulfoniumylidene)methanethiolate)?
The canonical SMILES for iron(3+);tris(pyrrolidin-1-yl(sulfoniumylidene)methanethiolate) is [Fe+3].[H]/[S+]=C(/[S-])N1CCCC1.[H]/[S+]=C(/[S-])N1CCCC1.[H]/[S+]=C(/[S-])N1CCCC1.
What is the InChIKey of iron(3+);tris(pyrrolidin-1-yl(sulfoniumylidene)methanethiolate)?
The InChIKey is FDPVKKWSXJDGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C5H9NS2.Fe/c3*7-5(8)6-3-1-2-4-6;/h3*1-4H2,(H,7,8);/q;;;+3.
What are the key properties of iron(3+);tris(pyrrolidin-1-yl(sulfoniumylidene)methanethiolate)?
iron(3+);tris(pyrrolidin-1-yl(sulfoniumylidene)methanethiolate) has a molecular weight of 497.65 g/mol, XLogP of -0.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);tris(pyrrolidin-1-yl(sulfoniumylidene)methanethiolate) is sourced from PubChem (CID 3305117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).