copper(1+);N-(2-ethenoxyethyl)carbamodithioate

C5H8CuNOS2 — CID 3086791

IUPACcopper(1+);N-(2-ethenoxyethyl)carbamodithioate
SMILESC=COCCNC(=S)[S-].[Cu+]
InChIInChI=1S/C5H9NOS2.Cu/c1-2-7-4-3-6-5(8)9;/h2H,1,3-4H2,(H2,6,8,9);/q;+1/p-1
InChIKeyRFTNVUZEWPKGQT-UHFFFAOYSA-M
MW225.80 g/mol
LogP0.57
Rot. Bonds4

About copper(1+);N-(2-ethenoxyethyl)carbamodithioate

copper(1+);N-(2-ethenoxyethyl)carbamodithioate (PubChem CID 3086791) has the molecular formula C5H8CuNOS2 and a molecular weight of 225.80 g/mol. Its IUPAC name is copper(1+);N-(2-ethenoxyethyl)carbamodithioate.

Molecular Properties

Compound Namecopper(1+);N-(2-ethenoxyethyl)carbamodithioate
PubChem CID3086791
Molecular FormulaC5H8CuNOS2
Molecular Weight225.80 g/mol
Exact Mass224.93
IUPAC Namecopper(1+);N-(2-ethenoxyethyl)carbamodithioate
SMILESC=COCCNC(=S)[S-].[Cu+]
InChIInChI=1S/C5H9NOS2.Cu/c1-2-7-4-3-6-5(8)9;/h2H,1,3-4H2,(H2,6,8,9);/q;+1/p-1
InChIKeyRFTNVUZEWPKGQT-UHFFFAOYSA-M
XLogP0.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.80
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 copper(1+);N-(2-ethenoxyethyl)carbamodithioate?
The IUPAC name of copper(1+);N-(2-ethenoxyethyl)carbamodithioate (CID 3086791) is copper(1+);N-(2-ethenoxyethyl)carbamodithioate.
What is the SMILES notation for copper(1+);N-(2-ethenoxyethyl)carbamodithioate?
The canonical SMILES for copper(1+);N-(2-ethenoxyethyl)carbamodithioate is C=COCCNC(=S)[S-].[Cu+].
What is the InChIKey of copper(1+);N-(2-ethenoxyethyl)carbamodithioate?
The InChIKey is RFTNVUZEWPKGQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9NOS2.Cu/c1-2-7-4-3-6-5(8)9;/h2H,1,3-4H2,(H2,6,8,9);/q;+1/p-1.
What are the key properties of copper(1+);N-(2-ethenoxyethyl)carbamodithioate?
copper(1+);N-(2-ethenoxyethyl)carbamodithioate has a molecular weight of 225.80 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for copper(1+);N-(2-ethenoxyethyl)carbamodithioate is sourced from PubChem (CID 3086791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).