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

C5H8CuNOS2 — CID 21156188

IUPACcopper(1+);N-(1-ethenoxyethyl)carbamodithioate
SMILESC=COC(C)NC(=S)[S-].[Cu+]
InChIInChI=1S/C5H9NOS2.Cu/c1-3-7-4(2)6-5(8)9;/h3-4H,1H2,2H3,(H2,6,8,9);/q;+1/p-1
InChIKeyLSTROWRMNIHTFK-UHFFFAOYSA-M
MW225.81 g/mol
LogP0.91
Rot. Bonds3

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

copper(1+);N-(1-ethenoxyethyl)carbamodithioate (PubChem CID 21156188) has the molecular formula C5H8CuNOS2 and a molecular weight of 225.81 g/mol. Its IUPAC name is copper(1+);N-(1-ethenoxyethyl)carbamodithioate.

Molecular Properties

Compound Namecopper(1+);N-(1-ethenoxyethyl)carbamodithioate
PubChem CID21156188
Molecular FormulaC5H8CuNOS2
Molecular Weight225.81 g/mol
Exact Mass224.93
IUPAC Namecopper(1+);N-(1-ethenoxyethyl)carbamodithioate
SMILESC=COC(C)NC(=S)[S-].[Cu+]
InChIInChI=1S/C5H9NOS2.Cu/c1-3-7-4(2)6-5(8)9;/h3-4H,1H2,2H3,(H2,6,8,9);/q;+1/p-1
InChIKeyLSTROWRMNIHTFK-UHFFFAOYSA-M
XLogP0.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.81
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1-ethenoxyethylurea
CID 19078685
disodium bis(N-(1-carboxyprop-2-enyl)carbamodithioate)
CID 173420404
ethane;1-ethenoxyethanol
CID 143819454
4-ethenoxyheptane-2,6-diol
CID 174290240
1-chloro-2-ethenoxypropane
CID 139939057
O-ethenyl 2-hydroxypropanethioate
CID 154156558
zinc bis(N-(1-methoxypropyl)carbamodithioate)
CID 175426112
tris(N-hexan-2-ylcarbamodithioate);indium(3+)
CID 159916706
sodium N-heptan-2-ylcarbamodithioate
CID 23720858
2-ethenoxybutane
CID 13172912
ethane;N-ethenylprop-2-enethioamide
CID 156639581
1-ethenoxy-2-methylpropan-1-amine
CID 154106005

Frequently Asked Questions

What is the IUPAC name of copper(1+);N-(1-ethenoxyethyl)carbamodithioate?
The IUPAC name of copper(1+);N-(1-ethenoxyethyl)carbamodithioate (CID 21156188) is copper(1+);N-(1-ethenoxyethyl)carbamodithioate.
What is the SMILES notation for copper(1+);N-(1-ethenoxyethyl)carbamodithioate?
The canonical SMILES for copper(1+);N-(1-ethenoxyethyl)carbamodithioate is C=COC(C)NC(=S)[S-].[Cu+].
What is the InChIKey of copper(1+);N-(1-ethenoxyethyl)carbamodithioate?
The InChIKey is LSTROWRMNIHTFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9NOS2.Cu/c1-3-7-4(2)6-5(8)9;/h3-4H,1H2,2H3,(H2,6,8,9);/q;+1/p-1.
What are the key properties of copper(1+);N-(1-ethenoxyethyl)carbamodithioate?
copper(1+);N-(1-ethenoxyethyl)carbamodithioate has a molecular weight of 225.81 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for copper(1+);N-(1-ethenoxyethyl)carbamodithioate is sourced from PubChem (CID 21156188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).