1-(2-aminoethylamino)-1-oxo-2-(sulfinatoamino)ethane

C4H10N3O3S- — CID 126660956

IUPAC1-(2-aminoethylamino)-1-oxo-2-(sulfinatoamino)ethane
SMILESNCCNC(=O)CNS(=O)[O-]
InChIInChI=1S/C4H11N3O3S/c5-1-2-6-4(8)3-7-11(9)10/h7H,1-3,5H2,(H,6,8)(H,9,10)/p-1
InChIKeySREZDLVZYJDOAK-UHFFFAOYSA-M
MW180.21 g/mol
LogP-2.56
Rot. Bonds5

About 1-(2-aminoethylamino)-1-oxo-2-(sulfinatoamino)ethane

1-(2-aminoethylamino)-1-oxo-2-(sulfinatoamino)ethane (PubChem CID 126660956) has the molecular formula C4H10N3O3S- and a molecular weight of 180.21 g/mol. Its IUPAC name is 1-(2-aminoethylamino)-1-oxo-2-(sulfinatoamino)ethane.

Molecular Properties

Compound Name1-(2-aminoethylamino)-1-oxo-2-(sulfinatoamino)ethane
PubChem CID126660956
Molecular FormulaC4H10N3O3S-
Molecular Weight180.21 g/mol
Exact Mass180.04
IUPAC Name1-(2-aminoethylamino)-1-oxo-2-(sulfinatoamino)ethane
SMILESNCCNC(=O)CNS(=O)[O-]
InChIInChI=1S/C4H11N3O3S/c5-1-2-6-4(8)3-7-11(9)10/h7H,1-3,5H2,(H,6,8)(H,9,10)/p-1
InChIKeySREZDLVZYJDOAK-UHFFFAOYSA-M
XLogP-2.56
TPSA107.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-2.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethylamino)-1-oxo-2-(sulfinatoamino)ethane?
The IUPAC name of 1-(2-aminoethylamino)-1-oxo-2-(sulfinatoamino)ethane (CID 126660956) is 1-(2-aminoethylamino)-1-oxo-2-(sulfinatoamino)ethane.
What is the SMILES notation for 1-(2-aminoethylamino)-1-oxo-2-(sulfinatoamino)ethane?
The canonical SMILES for 1-(2-aminoethylamino)-1-oxo-2-(sulfinatoamino)ethane is NCCNC(=O)CNS(=O)[O-].
What is the InChIKey of 1-(2-aminoethylamino)-1-oxo-2-(sulfinatoamino)ethane?
The InChIKey is SREZDLVZYJDOAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H11N3O3S/c5-1-2-6-4(8)3-7-11(9)10/h7H,1-3,5H2,(H,6,8)(H,9,10)/p-1.
What are the key properties of 1-(2-aminoethylamino)-1-oxo-2-(sulfinatoamino)ethane?
1-(2-aminoethylamino)-1-oxo-2-(sulfinatoamino)ethane has a molecular weight of 180.21 g/mol, XLogP of -2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethylamino)-1-oxo-2-(sulfinatoamino)ethane is sourced from PubChem (CID 126660956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).