copper(1+);3-(2-ethylhexoxy)-3-oxopropane-1-thiolate

C11H21CuO2S — CID 19918707

IUPACcopper(1+);3-(2-ethylhexoxy)-3-oxopropane-1-thiolate
SMILESCCCCC(CC)COC(=O)CC[S-].[Cu+]
InChIInChI=1S/C11H22O2S.Cu/c1-3-5-6-10(4-2)9-13-11(12)7-8-14;/h10,14H,3-9H2,1-2H3;/q;+1/p-1
InChIKeyUYVOVVNWWFZNBQ-UHFFFAOYSA-M
MW280.90 g/mol
LogP2.68
Rot. Bonds8

About copper(1+);3-(2-ethylhexoxy)-3-oxopropane-1-thiolate

copper(1+);3-(2-ethylhexoxy)-3-oxopropane-1-thiolate (PubChem CID 19918707) has the molecular formula C11H21CuO2S and a molecular weight of 280.90 g/mol. Its IUPAC name is copper(1+);3-(2-ethylhexoxy)-3-oxopropane-1-thiolate.

Molecular Properties

Compound Namecopper(1+);3-(2-ethylhexoxy)-3-oxopropane-1-thiolate
PubChem CID19918707
Molecular FormulaC11H21CuO2S
Molecular Weight280.90 g/mol
Exact Mass280.06
IUPAC Namecopper(1+);3-(2-ethylhexoxy)-3-oxopropane-1-thiolate
SMILESCCCCC(CC)COC(=O)CC[S-].[Cu+]
InChIInChI=1S/C11H22O2S.Cu/c1-3-5-6-10(4-2)9-13-11(12)7-8-14;/h10,14H,3-9H2,1-2H3;/q;+1/p-1
InChIKeyUYVOVVNWWFZNBQ-UHFFFAOYSA-M
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.90
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze copper(1+);3-(2-ethylhexoxy)-3-oxopropane-1-thiolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
[(2R)-2-ethylhexyl] 3-sulfanylpropanoate
CID 76958586
2-ethylhexyl 4-methylpentanoate
CID 134988368
1-O,3-O-bis[(2R)-2-ethylhexyl] 5-O-[(2S)-2-ethylhexyl] pentane-1,3,5-tricarboxylate
CID 124824126
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 5-methylhexanoate
CID 129117635
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
bis[3-(2-ethylhexoxy)-3-oxopropyl]tin
CID 88790346
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573
bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509

Frequently Asked Questions

What is the IUPAC name of copper(1+);3-(2-ethylhexoxy)-3-oxopropane-1-thiolate?
The IUPAC name of copper(1+);3-(2-ethylhexoxy)-3-oxopropane-1-thiolate (CID 19918707) is copper(1+);3-(2-ethylhexoxy)-3-oxopropane-1-thiolate.
What is the SMILES notation for copper(1+);3-(2-ethylhexoxy)-3-oxopropane-1-thiolate?
The canonical SMILES for copper(1+);3-(2-ethylhexoxy)-3-oxopropane-1-thiolate is CCCCC(CC)COC(=O)CC[S-].[Cu+].
What is the InChIKey of copper(1+);3-(2-ethylhexoxy)-3-oxopropane-1-thiolate?
The InChIKey is UYVOVVNWWFZNBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H22O2S.Cu/c1-3-5-6-10(4-2)9-13-11(12)7-8-14;/h10,14H,3-9H2,1-2H3;/q;+1/p-1.
What are the key properties of copper(1+);3-(2-ethylhexoxy)-3-oxopropane-1-thiolate?
copper(1+);3-(2-ethylhexoxy)-3-oxopropane-1-thiolate has a molecular weight of 280.90 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for copper(1+);3-(2-ethylhexoxy)-3-oxopropane-1-thiolate is sourced from PubChem (CID 19918707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).