zinc 8-oxo-8-(propan-2-ylamino)octane-1,3-dithiolate

C11H21NOS2Zn — CID 53389928

IUPACzinc 8-oxo-8-(propan-2-ylamino)octane-1,3-dithiolate
SMILESCC(C)NC(=O)CCCCC([S-])CC[S-].[Zn+2]
InChIInChI=1S/C11H23NOS2.Zn/c1-9(2)12-11(13)6-4-3-5-10(15)7-8-14;/h9-10,14-15H,3-8H2,1-2H3,(H,12,13);/q;+2/p-2
InChIKeyQLXIDZUQNXSREO-UHFFFAOYSA-L
MW312.82 g/mol
LogP1.92
Rot. Bonds8

About zinc 8-oxo-8-(propan-2-ylamino)octane-1,3-dithiolate

zinc 8-oxo-8-(propan-2-ylamino)octane-1,3-dithiolate (PubChem CID 53389928) has the molecular formula C11H21NOS2Zn and a molecular weight of 312.82 g/mol. Its IUPAC name is zinc 8-oxo-8-(propan-2-ylamino)octane-1,3-dithiolate.

Molecular Properties

Compound Namezinc 8-oxo-8-(propan-2-ylamino)octane-1,3-dithiolate
PubChem CID53389928
Molecular FormulaC11H21NOS2Zn
Molecular Weight312.82 g/mol
Exact Mass311.04
IUPAC Namezinc 8-oxo-8-(propan-2-ylamino)octane-1,3-dithiolate
SMILESCC(C)NC(=O)CCCCC([S-])CC[S-].[Zn+2]
InChIInChI=1S/C11H23NOS2.Zn/c1-9(2)12-11(13)6-4-3-5-10(15)7-8-14;/h9-10,14-15H,3-8H2,1-2H3,(H,12,13);/q;+2/p-2
InChIKeyQLXIDZUQNXSREO-UHFFFAOYSA-L
XLogP1.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N'-di(propan-2-yl)decanediamide
CID 58997511
molecular hydrogen;N-propan-2-ylpentanamide
CID 167520420
N'-tert-butyl-N-propan-2-ylundecanediamide
CID 161329550
ethyl 2-hydroxyimino-7-oxo-7-(propan-2-ylamino)heptanoate
CID 131872190
4-oxo-N-propan-2-ylbutanamide
CID 87543114
5-hydroxy-N-[3-oxo-3-(propan-2-ylamino)propyl]pentanamide
CID 112549766
N-heptan-2-yldodecanamide
CID 3484810
N-octadecan-2-ylhexadecanamide
CID 87600664
ethane;N-propan-2-ylbutanamide
CID 169175258
6-azido-N-propan-2-ylhexanamide
CID 151413918
N-[(4S,5R)-1,5-dihydroxyicosan-4-yl]octadecanamide
CID 101190385
(Z)-12-hydroxy-N-propan-2-yloctadec-9-enamide
CID 135232048

Frequently Asked Questions

What is the IUPAC name of zinc 8-oxo-8-(propan-2-ylamino)octane-1,3-dithiolate?
The IUPAC name of zinc 8-oxo-8-(propan-2-ylamino)octane-1,3-dithiolate (CID 53389928) is zinc 8-oxo-8-(propan-2-ylamino)octane-1,3-dithiolate.
What is the SMILES notation for zinc 8-oxo-8-(propan-2-ylamino)octane-1,3-dithiolate?
The canonical SMILES for zinc 8-oxo-8-(propan-2-ylamino)octane-1,3-dithiolate is CC(C)NC(=O)CCCCC([S-])CC[S-].[Zn+2].
What is the InChIKey of zinc 8-oxo-8-(propan-2-ylamino)octane-1,3-dithiolate?
The InChIKey is QLXIDZUQNXSREO-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H23NOS2.Zn/c1-9(2)12-11(13)6-4-3-5-10(15)7-8-14;/h9-10,14-15H,3-8H2,1-2H3,(H,12,13);/q;+2/p-2.
What are the key properties of zinc 8-oxo-8-(propan-2-ylamino)octane-1,3-dithiolate?
zinc 8-oxo-8-(propan-2-ylamino)octane-1,3-dithiolate has a molecular weight of 312.82 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 8-oxo-8-(propan-2-ylamino)octane-1,3-dithiolate is sourced from PubChem (CID 53389928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).