[1-amino-2-(2-ethoxy-2-oxoethyl)sulfanylethylidene]azanium chloride

C6H13ClN2O2S — CID 10680078

IUPAC[1-amino-2-(2-ethoxy-2-oxoethyl)sulfanylethylidene]azanium chloride
SMILESCCOC(=O)CSCC(N)=[NH2+].[Cl-]
InChIInChI=1S/C6H12N2O2S.ClH/c1-2-10-6(9)4-11-3-5(7)8;/h2-4H2,1H3,(H3,7,8);1H
InChIKeyQWWJAMIRRWNGOF-UHFFFAOYSA-N
MW212.70 g/mol
LogP-4.60
Rot. Bonds5

About [1-amino-2-(2-ethoxy-2-oxoethyl)sulfanylethylidene]azanium chloride

[1-amino-2-(2-ethoxy-2-oxoethyl)sulfanylethylidene]azanium chloride (PubChem CID 10680078) has the molecular formula C6H13ClN2O2S and a molecular weight of 212.70 g/mol. Its IUPAC name is [1-amino-2-(2-ethoxy-2-oxoethyl)sulfanylethylidene]azanium chloride.

Molecular Properties

Compound Name[1-amino-2-(2-ethoxy-2-oxoethyl)sulfanylethylidene]azanium chloride
PubChem CID10680078
Molecular FormulaC6H13ClN2O2S
Molecular Weight212.70 g/mol
Exact Mass212.04
IUPAC Name[1-amino-2-(2-ethoxy-2-oxoethyl)sulfanylethylidene]azanium chloride
SMILESCCOC(=O)CSCC(N)=[NH2+].[Cl-]
InChIInChI=1S/C6H12N2O2S.ClH/c1-2-10-6(9)4-11-3-5(7)8;/h2-4H2,1H3,(H3,7,8);1H
InChIKeyQWWJAMIRRWNGOF-UHFFFAOYSA-N
XLogP-4.60
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.70
LogP ≤ 5-4.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanylethylsulfanyl]acetate
CID 86061361
ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate
CID 121219812
ethyl 2-(3-bromo-2-oxopropyl)sulfanylacetate
CID 58875079
ethyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxopentanoate
CID 103485688
ethyl 2-(2-hydroxyethylsulfanyl)acetate
CID 11030166
(1-amino-5-ethoxy-5-oxopentylidene)azanium chloride
CID 10726500
ethyl 2-bromosulfanylacetate
CID 12575404
1-ethoxy-1-oxo-2-sulfosulfanylethane
CID 13308351
ethyl 2-(2,2-dimethoxyethylsulfanyl)acetate
CID 66222156
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
ethyl 2-(2-methylsulfonylethylsulfanyl)acetate
CID 60672364
ethyl 2-(3-hydroxy-3-methylbutyl)sulfanylacetate
CID 79176458

Frequently Asked Questions

What is the IUPAC name of [1-amino-2-(2-ethoxy-2-oxoethyl)sulfanylethylidene]azanium chloride?
The IUPAC name of [1-amino-2-(2-ethoxy-2-oxoethyl)sulfanylethylidene]azanium chloride (CID 10680078) is [1-amino-2-(2-ethoxy-2-oxoethyl)sulfanylethylidene]azanium chloride.
What is the SMILES notation for [1-amino-2-(2-ethoxy-2-oxoethyl)sulfanylethylidene]azanium chloride?
The canonical SMILES for [1-amino-2-(2-ethoxy-2-oxoethyl)sulfanylethylidene]azanium chloride is CCOC(=O)CSCC(N)=[NH2+].[Cl-].
What is the InChIKey of [1-amino-2-(2-ethoxy-2-oxoethyl)sulfanylethylidene]azanium chloride?
The InChIKey is QWWJAMIRRWNGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2S.ClH/c1-2-10-6(9)4-11-3-5(7)8;/h2-4H2,1H3,(H3,7,8);1H.
What are the key properties of [1-amino-2-(2-ethoxy-2-oxoethyl)sulfanylethylidene]azanium chloride?
[1-amino-2-(2-ethoxy-2-oxoethyl)sulfanylethylidene]azanium chloride has a molecular weight of 212.70 g/mol, XLogP of -4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-(2-ethoxy-2-oxoethyl)sulfanylethylidene]azanium chloride is sourced from PubChem (CID 10680078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).