bis(2,2-dimethyl-1,3-oxazolidine-3-carbodithioate);bis(triethylazanium)

C24H52N4O2S4 — CID 86736050

IUPACbis(2,2-dimethyl-1,3-oxazolidine-3-carbodithioate);bis(triethylazanium)
SMILESCC1(C)OCCN1C(=S)[S-].CC1(C)OCCN1C(=S)[S-].CC[NH+](CC)CC.CC[NH+](CC)CC
InChIInChI=1S/2C6H11NOS2.2C6H15N/c2*1-6(2)7(5(9)10)3-4-8-6;2*1-4-7(5-2)6-3/h2*3-4H2,1-2H3,(H,9,10);2*4-6H2,1-3H3
InChIKeyKEPSZQUYLMKOBP-UHFFFAOYSA-N
MW556.97 g/mol
LogP1.63
Rot. Bonds6

About bis(2,2-dimethyl-1,3-oxazolidine-3-carbodithioate);bis(triethylazanium)

bis(2,2-dimethyl-1,3-oxazolidine-3-carbodithioate);bis(triethylazanium) (PubChem CID 86736050) has the molecular formula C24H52N4O2S4 and a molecular weight of 556.97 g/mol. Its IUPAC name is bis(2,2-dimethyl-1,3-oxazolidine-3-carbodithioate);bis(triethylazanium).

Molecular Properties

Compound Namebis(2,2-dimethyl-1,3-oxazolidine-3-carbodithioate);bis(triethylazanium)
PubChem CID86736050
Molecular FormulaC24H52N4O2S4
Molecular Weight556.97 g/mol
Exact Mass556.30
IUPAC Namebis(2,2-dimethyl-1,3-oxazolidine-3-carbodithioate);bis(triethylazanium)
SMILESCC1(C)OCCN1C(=S)[S-].CC1(C)OCCN1C(=S)[S-].CC[NH+](CC)CC.CC[NH+](CC)CC
InChIInChI=1S/2C6H11NOS2.2C6H15N/c2*1-6(2)7(5(9)10)3-4-8-6;2*1-4-7(5-2)6-3/h2*3-4H2,1-2H3,(H,9,10);2*4-6H2,1-3H3
InChIKeyKEPSZQUYLMKOBP-UHFFFAOYSA-N
XLogP1.63
TPSA33.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.97
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-oxazolidine-3-carbodithioate;triethylazanium
CID 22766674
propan-2-yl 2,2-dimethyl-1,3-oxazolidine-3-carbodithioate
CID 42600798
2-bromo-1-(2,2-dimethyl-1,3-oxazolidin-3-yl)ethanone
CID 147851461
(E)-1,4-bis(2,2-dimethyl-1,3-oxazolidin-3-yl)but-2-ene-1,4-dione
CID 11150237
2,2-dichloro-1-(2,2-dimethyl-1,3-oxazolidin-3-yl)ethanone
CID 11492198
3-[(2,2-dimethyl-1,3-oxazolidin-3-yl)oxy]-2,2-dimethyl-1,3-oxazolidine
CID 140978929
2,2-dichloro-1-(2-ethyl-2-methyl-1,3-oxazolidin-3-yl)ethanone
CID 12906840
tert-butyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate;N-ethyl-N-methylaniline
CID 143735127
2,2-dimethyl-3-(2-methylpropyl)-1,3-oxazolidine
CID 174923800
2-(4-bromophenyl)ethenyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 151318040
(2S)-2-amino-1-(2,2-dimethyl-1,3-oxazolidin-3-yl)-3-(4-phenylphenyl)propan-1-one
CID 23645383
(2,2-dimethyl-1,3-oxazolidin-3-yl)-(2-methoxynaphthalen-1-yl)methanone
CID 68874749

Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethyl-1,3-oxazolidine-3-carbodithioate);bis(triethylazanium)?
The IUPAC name of bis(2,2-dimethyl-1,3-oxazolidine-3-carbodithioate);bis(triethylazanium) (CID 86736050) is bis(2,2-dimethyl-1,3-oxazolidine-3-carbodithioate);bis(triethylazanium).
What is the SMILES notation for bis(2,2-dimethyl-1,3-oxazolidine-3-carbodithioate);bis(triethylazanium)?
The canonical SMILES for bis(2,2-dimethyl-1,3-oxazolidine-3-carbodithioate);bis(triethylazanium) is CC1(C)OCCN1C(=S)[S-].CC1(C)OCCN1C(=S)[S-].CC[NH+](CC)CC.CC[NH+](CC)CC.
What is the InChIKey of bis(2,2-dimethyl-1,3-oxazolidine-3-carbodithioate);bis(triethylazanium)?
The InChIKey is KEPSZQUYLMKOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H11NOS2.2C6H15N/c2*1-6(2)7(5(9)10)3-4-8-6;2*1-4-7(5-2)6-3/h2*3-4H2,1-2H3,(H,9,10);2*4-6H2,1-3H3.
What are the key properties of bis(2,2-dimethyl-1,3-oxazolidine-3-carbodithioate);bis(triethylazanium)?
bis(2,2-dimethyl-1,3-oxazolidine-3-carbodithioate);bis(triethylazanium) has a molecular weight of 556.97 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethyl-1,3-oxazolidine-3-carbodithioate);bis(triethylazanium) is sourced from PubChem (CID 86736050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).