2-aminoethyl 2-(ethylsulfanylamino)acetate;dihydrochloride

C6H16Cl2N2O2S — CID 23187581

IUPAC2-aminoethyl 2-(ethylsulfanylamino)acetate;dihydrochloride
SMILESCCSNCC(=O)OCCN.Cl.Cl
InChIInChI=1S/C6H14N2O2S.2ClH/c1-2-11-8-5-6(9)10-4-3-7;;/h8H,2-5,7H2,1H3;2*1H
InChIKeyXAOKPFLVYXKCSL-UHFFFAOYSA-N
MW251.18 g/mol
LogP0.59
Rot. Bonds6

About 2-aminoethyl 2-(ethylsulfanylamino)acetate;dihydrochloride

2-aminoethyl 2-(ethylsulfanylamino)acetate;dihydrochloride (PubChem CID 23187581) has the molecular formula C6H16Cl2N2O2S and a molecular weight of 251.18 g/mol. Its IUPAC name is 2-aminoethyl 2-(ethylsulfanylamino)acetate;dihydrochloride.

Molecular Properties

Compound Name2-aminoethyl 2-(ethylsulfanylamino)acetate;dihydrochloride
PubChem CID23187581
Molecular FormulaC6H16Cl2N2O2S
Molecular Weight251.18 g/mol
Exact Mass250.03
IUPAC Name2-aminoethyl 2-(ethylsulfanylamino)acetate;dihydrochloride
SMILESCCSNCC(=O)OCCN.Cl.Cl
InChIInChI=1S/C6H14N2O2S.2ClH/c1-2-11-8-5-6(9)10-4-3-7;;/h8H,2-5,7H2,1H3;2*1H
InChIKeyXAOKPFLVYXKCSL-UHFFFAOYSA-N
XLogP0.59
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.18
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminoethoxy)ethyl 2-(ethylsulfanylamino)acetate;dihydrochloride
CID 23187663
5-aminopentyl 2-(ethylsulfanylamino)acetate;dihydrochloride
CID 23187614
2-aminoethyl 2-(methylamino)acetate
CID 174621897
2-(2-aminoethoxy)ethyl 2-(methylsulfanylamino)acetate
CID 23187593
2-aminoethyl propanoate;zinc
CID 175266115
3-O-(2-aminoethyl) 1-O-methyl propanedioate
CID 57313021
2-aminoethyl propanoate;cyclopropane
CID 174936306
ethyl 2-(2-aminoethylamino)acetate;dihydrochloride
CID 74889816
bis(2-aminoethyl) butanedioate
CID 12073124
methyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoate;hydrochloride
CID 172915982
2-aminoethyl 2-hydroxyacetate;N,N-dimethylmethanamine
CID 174615964
3-aminopropyl propanoate;hydrochloride
CID 91621397

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 2-(ethylsulfanylamino)acetate;dihydrochloride?
The IUPAC name of 2-aminoethyl 2-(ethylsulfanylamino)acetate;dihydrochloride (CID 23187581) is 2-aminoethyl 2-(ethylsulfanylamino)acetate;dihydrochloride.
What is the SMILES notation for 2-aminoethyl 2-(ethylsulfanylamino)acetate;dihydrochloride?
The canonical SMILES for 2-aminoethyl 2-(ethylsulfanylamino)acetate;dihydrochloride is CCSNCC(=O)OCCN.Cl.Cl.
What is the InChIKey of 2-aminoethyl 2-(ethylsulfanylamino)acetate;dihydrochloride?
The InChIKey is XAOKPFLVYXKCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2S.2ClH/c1-2-11-8-5-6(9)10-4-3-7;;/h8H,2-5,7H2,1H3;2*1H.
What are the key properties of 2-aminoethyl 2-(ethylsulfanylamino)acetate;dihydrochloride?
2-aminoethyl 2-(ethylsulfanylamino)acetate;dihydrochloride has a molecular weight of 251.18 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 2-(ethylsulfanylamino)acetate;dihydrochloride is sourced from PubChem (CID 23187581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).