[2-[3-(dimethylamino)benzoyl]oxyethyl-methylamino]methanedithiolate;gold

C13H18AuN2O2S2-2 — CID 58131310

IUPAC[2-[3-(dimethylamino)benzoyl]oxyethyl-methylamino]methanedithiolate;gold
SMILESCN(C)c1cccc(C(=O)OCCN(C)C([S-])[S-])c1.[Au]
InChIInChI=1S/C13H20N2O2S2.Au/c1-14(2)11-6-4-5-10(9-11)12(16)17-8-7-15(3)13(18)19;/h4-6,9,13,18-19H,7-8H2,1-3H3;/p-2
InChIKeyRUICFKGDAGOAMA-UHFFFAOYSA-L
MW495.40 g/mol
LogP1.22
Rot. Bonds6

About [2-[3-(dimethylamino)benzoyl]oxyethyl-methylamino]methanedithiolate;gold

[2-[3-(dimethylamino)benzoyl]oxyethyl-methylamino]methanedithiolate;gold (PubChem CID 58131310) has the molecular formula C13H18AuN2O2S2-2 and a molecular weight of 495.40 g/mol. Its IUPAC name is [2-[3-(dimethylamino)benzoyl]oxyethyl-methylamino]methanedithiolate;gold.

Molecular Properties

Compound Name[2-[3-(dimethylamino)benzoyl]oxyethyl-methylamino]methanedithiolate;gold
PubChem CID58131310
Molecular FormulaC13H18AuN2O2S2-2
Molecular Weight495.40 g/mol
Exact Mass495.05
IUPAC Name[2-[3-(dimethylamino)benzoyl]oxyethyl-methylamino]methanedithiolate;gold
SMILESCN(C)c1cccc(C(=O)OCCN(C)C([S-])[S-])c1.[Au]
InChIInChI=1S/C13H20N2O2S2.Au/c1-14(2)11-6-4-5-10(9-11)12(16)17-8-7-15(3)13(18)19;/h4-6,9,13,18-19H,7-8H2,1-3H3;/p-2
InChIKeyRUICFKGDAGOAMA-UHFFFAOYSA-L
XLogP1.22
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.40
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethyl 3-(dimethylamino)benzoate
CID 68590788
phenacyl 3-(dimethylamino)benzoate
CID 624872
(4-cyanophenyl)methyl 3-(dimethylamino)benzoate
CID 2673278
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518580
2-ethylhexyl 3-(dimethylamino)benzoate
CID 141093036
bis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate
CID 139953071
2-(dimethylamino)ethyl 3-ethylbenzoate
CID 70999207
bis[3-(dimethylamino)phenyl]methanone
CID 14534104
1-[3-(dimethylamino)phenyl]propan-1-one;hydrochloride
CID 18686743
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 8530122
2-[(3,4,5-trimethoxybenzoyl)amino]ethyl 3-(dimethylamino)benzoate
CID 2352182
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 18080610

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylamino)benzoyl]oxyethyl-methylamino]methanedithiolate;gold?
The IUPAC name of [2-[3-(dimethylamino)benzoyl]oxyethyl-methylamino]methanedithiolate;gold (CID 58131310) is [2-[3-(dimethylamino)benzoyl]oxyethyl-methylamino]methanedithiolate;gold.
What is the SMILES notation for [2-[3-(dimethylamino)benzoyl]oxyethyl-methylamino]methanedithiolate;gold?
The canonical SMILES for [2-[3-(dimethylamino)benzoyl]oxyethyl-methylamino]methanedithiolate;gold is CN(C)c1cccc(C(=O)OCCN(C)C([S-])[S-])c1.[Au].
What is the InChIKey of [2-[3-(dimethylamino)benzoyl]oxyethyl-methylamino]methanedithiolate;gold?
The InChIKey is RUICFKGDAGOAMA-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H20N2O2S2.Au/c1-14(2)11-6-4-5-10(9-11)12(16)17-8-7-15(3)13(18)19;/h4-6,9,13,18-19H,7-8H2,1-3H3;/p-2.
What are the key properties of [2-[3-(dimethylamino)benzoyl]oxyethyl-methylamino]methanedithiolate;gold?
[2-[3-(dimethylamino)benzoyl]oxyethyl-methylamino]methanedithiolate;gold has a molecular weight of 495.40 g/mol, XLogP of 1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylamino)benzoyl]oxyethyl-methylamino]methanedithiolate;gold is sourced from PubChem (CID 58131310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).