ethoxycarbonyl-methoxycarbonyl-sulfanylideneazanium

C5H8NO4S+ — CID 88631537

IUPACethoxycarbonyl-methoxycarbonyl-sulfanylideneazanium
SMILESCCOC(=O)[N+](=S)C(=O)OC
InChIInChI=1S/C5H8NO4S/c1-3-10-5(8)6(11)4(7)9-2/h3H2,1-2H3/q+1
InChIKeyMNESNDVTRJQHFA-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.65
Rot. Bonds1

About ethoxycarbonyl-methoxycarbonyl-sulfanylideneazanium

ethoxycarbonyl-methoxycarbonyl-sulfanylideneazanium (PubChem CID 88631537) has the molecular formula C5H8NO4S+ and a molecular weight of 178.19 g/mol. Its IUPAC name is ethoxycarbonyl-methoxycarbonyl-sulfanylideneazanium.

Molecular Properties

Compound Nameethoxycarbonyl-methoxycarbonyl-sulfanylideneazanium
PubChem CID88631537
Molecular FormulaC5H8NO4S+
Molecular Weight178.19 g/mol
Exact Mass178.02
IUPAC Nameethoxycarbonyl-methoxycarbonyl-sulfanylideneazanium
SMILESCCOC(=O)[N+](=S)C(=O)OC
InChIInChI=1S/C5H8NO4S/c1-3-10-5(8)6(11)4(7)9-2/h3H2,1-2H3/q+1
InChIKeyMNESNDVTRJQHFA-UHFFFAOYSA-N
XLogP0.65
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl-methoxycarbonyl-sulfanylideneazanium?
The IUPAC name of ethoxycarbonyl-methoxycarbonyl-sulfanylideneazanium (CID 88631537) is ethoxycarbonyl-methoxycarbonyl-sulfanylideneazanium.
What is the SMILES notation for ethoxycarbonyl-methoxycarbonyl-sulfanylideneazanium?
The canonical SMILES for ethoxycarbonyl-methoxycarbonyl-sulfanylideneazanium is CCOC(=O)[N+](=S)C(=O)OC.
What is the InChIKey of ethoxycarbonyl-methoxycarbonyl-sulfanylideneazanium?
The InChIKey is MNESNDVTRJQHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8NO4S/c1-3-10-5(8)6(11)4(7)9-2/h3H2,1-2H3/q+1.
What are the key properties of ethoxycarbonyl-methoxycarbonyl-sulfanylideneazanium?
ethoxycarbonyl-methoxycarbonyl-sulfanylideneazanium has a molecular weight of 178.19 g/mol, XLogP of 0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl-methoxycarbonyl-sulfanylideneazanium is sourced from PubChem (CID 88631537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).