zinc bis(N-(2-hydroxyethyl)carbamodithioate)

C6H12N2O2S4Zn — CID 56841149

IUPACzinc bis(N-(2-hydroxyethyl)carbamodithioate)
SMILESOCCNC(=S)[S-].OCCNC(=S)[S-].[Zn+2]
InChIInChI=1S/2C3H7NOS2.Zn/c2*5-2-1-4-3(6)7;/h2*5H,1-2H2,(H2,4,6,7);/q;;+2/p-2
InChIKeyDOCGEDLEDJHKBK-UHFFFAOYSA-L
MW337.83 g/mol
LogP-1.20
Rot. Bonds4

About zinc bis(N-(2-hydroxyethyl)carbamodithioate)

zinc bis(N-(2-hydroxyethyl)carbamodithioate) (PubChem CID 56841149) has the molecular formula C6H12N2O2S4Zn and a molecular weight of 337.83 g/mol. Its IUPAC name is zinc bis(N-(2-hydroxyethyl)carbamodithioate).

Molecular Properties

Compound Namezinc bis(N-(2-hydroxyethyl)carbamodithioate)
PubChem CID56841149
Molecular FormulaC6H12N2O2S4Zn
Molecular Weight337.83 g/mol
Exact Mass335.91
IUPAC Namezinc bis(N-(2-hydroxyethyl)carbamodithioate)
SMILESOCCNC(=S)[S-].OCCNC(=S)[S-].[Zn+2]
InChIInChI=1S/2C3H7NOS2.Zn/c2*5-2-1-4-3(6)7;/h2*5H,1-2H2,(H2,4,6,7);/q;;+2/p-2
InChIKeyDOCGEDLEDJHKBK-UHFFFAOYSA-L
XLogP-1.20
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 zinc bis(N-(2-hydroxyethyl)carbamodithioate)?
The IUPAC name of zinc bis(N-(2-hydroxyethyl)carbamodithioate) (CID 56841149) is zinc bis(N-(2-hydroxyethyl)carbamodithioate).
What is the SMILES notation for zinc bis(N-(2-hydroxyethyl)carbamodithioate)?
The canonical SMILES for zinc bis(N-(2-hydroxyethyl)carbamodithioate) is OCCNC(=S)[S-].OCCNC(=S)[S-].[Zn+2].
What is the InChIKey of zinc bis(N-(2-hydroxyethyl)carbamodithioate)?
The InChIKey is DOCGEDLEDJHKBK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C3H7NOS2.Zn/c2*5-2-1-4-3(6)7;/h2*5H,1-2H2,(H2,4,6,7);/q;;+2/p-2.
What are the key properties of zinc bis(N-(2-hydroxyethyl)carbamodithioate)?
zinc bis(N-(2-hydroxyethyl)carbamodithioate) has a molecular weight of 337.83 g/mol, XLogP of -1.20, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(N-(2-hydroxyethyl)carbamodithioate) is sourced from PubChem (CID 56841149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).