dithiocarboxy-[dithiocarboxy(diethyl)azaniumyl]oxy-diethylazanium

C10H22N2OS4+2 — CID 88516039

IUPACdithiocarboxy-[dithiocarboxy(diethyl)azaniumyl]oxy-diethylazanium
SMILESCC[N+](CC)(O[N+](CC)(CC)C(=S)S)C(=S)S
InChIInChI=1S/C10H20N2OS4/c1-5-11(6-2,9(14)15)13-12(7-3,8-4)10(16)17/h5-8H2,1-4H3/p+2
InChIKeyOSGXWORIHFHSSV-UHFFFAOYSA-P
MW314.57 g/mol
LogP2.98
Rot. Bonds6

About dithiocarboxy-[dithiocarboxy(diethyl)azaniumyl]oxy-diethylazanium

dithiocarboxy-[dithiocarboxy(diethyl)azaniumyl]oxy-diethylazanium (PubChem CID 88516039) has the molecular formula C10H22N2OS4+2 and a molecular weight of 314.57 g/mol. Its IUPAC name is dithiocarboxy-[dithiocarboxy(diethyl)azaniumyl]oxy-diethylazanium.

Molecular Properties

Compound Namedithiocarboxy-[dithiocarboxy(diethyl)azaniumyl]oxy-diethylazanium
PubChem CID88516039
Molecular FormulaC10H22N2OS4+2
Molecular Weight314.57 g/mol
Exact Mass314.06
IUPAC Namedithiocarboxy-[dithiocarboxy(diethyl)azaniumyl]oxy-diethylazanium
SMILESCC[N+](CC)(O[N+](CC)(CC)C(=S)S)C(=S)S
InChIInChI=1S/C10H20N2OS4/c1-5-11(6-2,9(14)15)13-12(7-3,8-4)10(16)17/h5-8H2,1-4H3/p+2
InChIKeyOSGXWORIHFHSSV-UHFFFAOYSA-P
XLogP2.98
TPSA9.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.57
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-dithiocarboxy-N-ethylethanamine oxide
CID 138115734
tetrakis(ethoxymethanedithioic acid);sulfane
CID 173034920
bis(ethoxymethanedithioic acid);sulfane
CID 88801631
ethoxymethanedithioic acid
CID 8823
CID 88709878
CID 88709878
dithiocarboxy-diheptyl-sulfidoazanium
CID 140539624
(S)-dithiocarboxy-[[(S)-dithiocarboxy-ethyl-[(2R)-2-methoxypropyl]azaniumyl]amino]-ethyl-[(2R)-2-methoxypropyl]azanium
CID 173259345
carbonotrithioic acid;phosphane
CID 175348280
ethoxymethanedithioic acid;nickel
CID 54611890
CID 131880811
CID 131880811
bis(ethoxymethanedithioic acid);ruthenium(2+)
CID 50910321
CID 162340121
CID 162340121

Frequently Asked Questions

What is the IUPAC name of dithiocarboxy-[dithiocarboxy(diethyl)azaniumyl]oxy-diethylazanium?
The IUPAC name of dithiocarboxy-[dithiocarboxy(diethyl)azaniumyl]oxy-diethylazanium (CID 88516039) is dithiocarboxy-[dithiocarboxy(diethyl)azaniumyl]oxy-diethylazanium.
What is the SMILES notation for dithiocarboxy-[dithiocarboxy(diethyl)azaniumyl]oxy-diethylazanium?
The canonical SMILES for dithiocarboxy-[dithiocarboxy(diethyl)azaniumyl]oxy-diethylazanium is CC[N+](CC)(O[N+](CC)(CC)C(=S)S)C(=S)S.
What is the InChIKey of dithiocarboxy-[dithiocarboxy(diethyl)azaniumyl]oxy-diethylazanium?
The InChIKey is OSGXWORIHFHSSV-UHFFFAOYSA-P. The full InChI is InChI=1S/C10H20N2OS4/c1-5-11(6-2,9(14)15)13-12(7-3,8-4)10(16)17/h5-8H2,1-4H3/p+2.
What are the key properties of dithiocarboxy-[dithiocarboxy(diethyl)azaniumyl]oxy-diethylazanium?
dithiocarboxy-[dithiocarboxy(diethyl)azaniumyl]oxy-diethylazanium has a molecular weight of 314.57 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dithiocarboxy-[dithiocarboxy(diethyl)azaniumyl]oxy-diethylazanium is sourced from PubChem (CID 88516039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).