ethane;iron(3+);carbamodithioate

C5H12FeNS2 — CID 175496222

IUPACethane;iron(3+);carbamodithioate
SMILESNC(=S)[S-].[CH2-]C.[CH2-]C.[Fe+3]
InChIInChI=1S/2C2H5.CH3NS2.Fe/c2*1-2;2-1(3)4;/h2*1H2,2H3;(H3,2,3,4);/q2*-1;;+3/p-1
InChIKeyZDZCLJHNJZCZJT-UHFFFAOYSA-M
MW206.14 g/mol
LogP1.46
Rot. Bonds

About ethane;iron(3+);carbamodithioate

ethane;iron(3+);carbamodithioate (PubChem CID 175496222) has the molecular formula C5H12FeNS2 and a molecular weight of 206.14 g/mol. Its IUPAC name is ethane;iron(3+);carbamodithioate.

Molecular Properties

Compound Nameethane;iron(3+);carbamodithioate
PubChem CID175496222
Molecular FormulaC5H12FeNS2
Molecular Weight206.14 g/mol
Exact Mass205.98
IUPAC Nameethane;iron(3+);carbamodithioate
SMILESNC(=S)[S-].[CH2-]C.[CH2-]C.[Fe+3]
InChIInChI=1S/2C2H5.CH3NS2.Fe/c2*1-2;2-1(3)4;/h2*1H2,2H3;(H3,2,3,4);/q2*-1;;+3/p-1
InChIKeyZDZCLJHNJZCZJT-UHFFFAOYSA-M
XLogP1.46
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.14
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;iron(3+);carbamodithioate?
The IUPAC name of ethane;iron(3+);carbamodithioate (CID 175496222) is ethane;iron(3+);carbamodithioate.
What is the SMILES notation for ethane;iron(3+);carbamodithioate?
The canonical SMILES for ethane;iron(3+);carbamodithioate is NC(=S)[S-].[CH2-]C.[CH2-]C.[Fe+3].
What is the InChIKey of ethane;iron(3+);carbamodithioate?
The InChIKey is ZDZCLJHNJZCZJT-UHFFFAOYSA-M. The full InChI is InChI=1S/2C2H5.CH3NS2.Fe/c2*1-2;2-1(3)4;/h2*1H2,2H3;(H3,2,3,4);/q2*-1;;+3/p-1.
What are the key properties of ethane;iron(3+);carbamodithioate?
ethane;iron(3+);carbamodithioate has a molecular weight of 206.14 g/mol, XLogP of 1.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;iron(3+);carbamodithioate is sourced from PubChem (CID 175496222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).