diethyl 2-(2-sulfanylethylamino)butanedioate;hydrochloride

C10H20ClNO4S — CID 21144301

IUPACdiethyl 2-(2-sulfanylethylamino)butanedioate;hydrochloride
SMILESCCOC(=O)CC(NCCS)C(=O)OCC.Cl
InChIInChI=1S/C10H19NO4S.ClH/c1-3-14-9(12)7-8(11-5-6-16)10(13)15-4-2;/h8,11,16H,3-7H2,1-2H3;1H
InChIKeyBTJZNJGQJKXNSC-UHFFFAOYSA-N
MW285.79 g/mol
LogP0.81
Rot. Bonds8

About diethyl 2-(2-sulfanylethylamino)butanedioate;hydrochloride

diethyl 2-(2-sulfanylethylamino)butanedioate;hydrochloride (PubChem CID 21144301) has the molecular formula C10H20ClNO4S and a molecular weight of 285.79 g/mol. Its IUPAC name is diethyl 2-(2-sulfanylethylamino)butanedioate;hydrochloride.

Molecular Properties

Compound Namediethyl 2-(2-sulfanylethylamino)butanedioate;hydrochloride
PubChem CID21144301
Molecular FormulaC10H20ClNO4S
Molecular Weight285.79 g/mol
Exact Mass285.08
IUPAC Namediethyl 2-(2-sulfanylethylamino)butanedioate;hydrochloride
SMILESCCOC(=O)CC(NCCS)C(=O)OCC.Cl
InChIInChI=1S/C10H19NO4S.ClH/c1-3-14-9(12)7-8(11-5-6-16)10(13)15-4-2;/h8,11,16H,3-7H2,1-2H3;1H
InChIKeyBTJZNJGQJKXNSC-UHFFFAOYSA-N
XLogP0.81
TPSA64.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.79
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-sulfanylethylamino)butanedioate;hydrochloride?
The IUPAC name of diethyl 2-(2-sulfanylethylamino)butanedioate;hydrochloride (CID 21144301) is diethyl 2-(2-sulfanylethylamino)butanedioate;hydrochloride.
What is the SMILES notation for diethyl 2-(2-sulfanylethylamino)butanedioate;hydrochloride?
The canonical SMILES for diethyl 2-(2-sulfanylethylamino)butanedioate;hydrochloride is CCOC(=O)CC(NCCS)C(=O)OCC.Cl.
What is the InChIKey of diethyl 2-(2-sulfanylethylamino)butanedioate;hydrochloride?
The InChIKey is BTJZNJGQJKXNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S.ClH/c1-3-14-9(12)7-8(11-5-6-16)10(13)15-4-2;/h8,11,16H,3-7H2,1-2H3;1H.
What are the key properties of diethyl 2-(2-sulfanylethylamino)butanedioate;hydrochloride?
diethyl 2-(2-sulfanylethylamino)butanedioate;hydrochloride has a molecular weight of 285.79 g/mol, XLogP of 0.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-sulfanylethylamino)butanedioate;hydrochloride is sourced from PubChem (CID 21144301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).