[2-(2-aminoethoxy)-2-oxoethyl]-propan-2-yl-sulfanylideneazanium

C7H15N2O2S+ — CID 54340999

IUPAC[2-(2-aminoethoxy)-2-oxoethyl]-propan-2-yl-sulfanylideneazanium
SMILESCC(C)[N+](=S)CC(=O)OCCN
InChIInChI=1S/C7H15N2O2S/c1-6(2)9(12)5-7(10)11-4-3-8/h6H,3-5,8H2,1-2H3/q+1
InChIKeyGTWMXFHPFMVEQT-UHFFFAOYSA-N
MW191.28 g/mol
LogP-0.36
Rot. Bonds5

About [2-(2-aminoethoxy)-2-oxoethyl]-propan-2-yl-sulfanylideneazanium

[2-(2-aminoethoxy)-2-oxoethyl]-propan-2-yl-sulfanylideneazanium (PubChem CID 54340999) has the molecular formula C7H15N2O2S+ and a molecular weight of 191.28 g/mol. Its IUPAC name is [2-(2-aminoethoxy)-2-oxoethyl]-propan-2-yl-sulfanylideneazanium.

Molecular Properties

Compound Name[2-(2-aminoethoxy)-2-oxoethyl]-propan-2-yl-sulfanylideneazanium
PubChem CID54340999
Molecular FormulaC7H15N2O2S+
Molecular Weight191.28 g/mol
Exact Mass191.08
IUPAC Name[2-(2-aminoethoxy)-2-oxoethyl]-propan-2-yl-sulfanylideneazanium
SMILESCC(C)[N+](=S)CC(=O)OCCN
InChIInChI=1S/C7H15N2O2S/c1-6(2)9(12)5-7(10)11-4-3-8/h6H,3-5,8H2,1-2H3/q+1
InChIKeyGTWMXFHPFMVEQT-UHFFFAOYSA-N
XLogP-0.36
TPSA55.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [2-(2-aminoethoxy)-2-oxoethyl]-propan-2-yl-sulfanylideneazanium?
The IUPAC name of [2-(2-aminoethoxy)-2-oxoethyl]-propan-2-yl-sulfanylideneazanium (CID 54340999) is [2-(2-aminoethoxy)-2-oxoethyl]-propan-2-yl-sulfanylideneazanium.
What is the SMILES notation for [2-(2-aminoethoxy)-2-oxoethyl]-propan-2-yl-sulfanylideneazanium?
The canonical SMILES for [2-(2-aminoethoxy)-2-oxoethyl]-propan-2-yl-sulfanylideneazanium is CC(C)[N+](=S)CC(=O)OCCN.
What is the InChIKey of [2-(2-aminoethoxy)-2-oxoethyl]-propan-2-yl-sulfanylideneazanium?
The InChIKey is GTWMXFHPFMVEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N2O2S/c1-6(2)9(12)5-7(10)11-4-3-8/h6H,3-5,8H2,1-2H3/q+1.
What are the key properties of [2-(2-aminoethoxy)-2-oxoethyl]-propan-2-yl-sulfanylideneazanium?
[2-(2-aminoethoxy)-2-oxoethyl]-propan-2-yl-sulfanylideneazanium has a molecular weight of 191.28 g/mol, XLogP of -0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminoethoxy)-2-oxoethyl]-propan-2-yl-sulfanylideneazanium is sourced from PubChem (CID 54340999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).